Details of the Drug

General Information of Drug (ID: DM2A75P)

Drug Name
PMID28454500-Compound-96
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 166.25
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
ADMET Property
Half-life
The concentration or amount of drug in body reduced by one-half in 2 - 3 hours [1]
Metabolism
The drug is metabolized via the hepatic []
Vd
The volume of distribution (Vd) of drug is 93.5 L []
Chemical Identifiers
Formula
C8H10N2S
IUPAC Name
2-ethylpyridine-4-carbothioamide
Canonical SMILES
CCC1=NC=CC(=C1)C(=S)N
InChI
InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)
InChIKey
AEOCXXJPGCBFJA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2761171
ChEBI ID
CHEBI:4885
CAS Number
536-33-4
DrugBank ID
DB00609
TTD ID
D0O5ZK
ACDINA ID
D00253

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nuclear factor erythroid 2-related factor 2 (Nrf2) TTA6ZN2 NF2L2_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Angiotensin-converting enzyme 2 (ACE2) OTTRZGU7 ACE2_HUMAN Gene/Protein Processing [3]
Flavin-containing monooxygenase 2 (FMO2) OTUJUL9S FMO2_HUMAN Biotransformations [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Nuclear factor erythroid 2-related factor 2 (Nrf2) DTT NFE2L2 4.75E-12 -0.28 -0.58
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

Drug-Drug Interaction (DDI) Information of This Drug

Coadministration of a Drug Treating the Disease Different from PMID28454500-Compound-96 (Comorbidity)
DDI Drug Name DDI Drug ID Severity Mechanism Comorbidity REF
Remdesivir DMBFZ6L Moderate Increased risk of hepatotoxicity by the combination of PMID28454500-Compound-96 and Remdesivir. 1D6YCoronavirus Disease 2019 [1D6YCoronavirus Disease 2019] [5]
Repaglinide DM5SXUV Moderate Increased risk of hypoglycemia by the combination of PMID28454500-Compound-96 and Repaglinide. Acute diabete complication [5A2Y] [6]
Glibenclamide DM8JXPZ Moderate Increased risk of hypoglycemia by the combination of PMID28454500-Compound-96 and Glibenclamide. Acute diabete complication [5A2Y] [6]
Tolazamide DMIHRNA Moderate Increased risk of hypoglycemia by the combination of PMID28454500-Compound-96 and Tolazamide. Acute diabete complication [5A2Y] [6]
Nateglinide DMLK2QH Moderate Increased risk of hypoglycemia by the combination of PMID28454500-Compound-96 and Nateglinide. Acute diabete complication [5A2Y] [6]
Insulin-glulisine DMQI0FU Moderate Increased risk of hypoglycemia by the combination of PMID28454500-Compound-96 and Insulin-glulisine. Acute diabete complication [5A2Y] [6]
Insulin-aspart DMX7V28 Moderate Increased risk of hypoglycemia by the combination of PMID28454500-Compound-96 and Insulin-aspart. Acute diabete complication [5A2Y] [7]
Glipizide DMZA5PQ Moderate Increased risk of hypoglycemia by the combination of PMID28454500-Compound-96 and Glipizide. Acute diabete complication [5A2Y] [6]
Bedaquiline DM3906J Moderate Increased risk of hepatotoxicity by the combination of PMID28454500-Compound-96 and Bedaquiline. Antimicrobial drug resistance [MG50-MG52] [8]
Pexidartinib DMS2J0Z Major Increased risk of hepatotoxicity by the combination of PMID28454500-Compound-96 and Pexidartinib. Bone/articular cartilage neoplasm [2F7B] [9]
Ethanol DMDRQZU Major Additive CNS depression effects by the combination of PMID28454500-Compound-96 and Ethanol. Cystitis [GC00] [10]
Cannabidiol DM0659E Moderate Increased risk of hepatotoxicity by the combination of PMID28454500-Compound-96 and Cannabidiol. Epileptic encephalopathy [8A62] [11]
Rifampin DMA8J1G Major Increased risk of hepatotoxicity by the combination of PMID28454500-Compound-96 and Rifampin. HIV-infected patients with tuberculosis [1B10-1B14] [5]
Brentuximab vedotin DMWLC57 Moderate Increased risk of hepatotoxicity by the combination of PMID28454500-Compound-96 and Brentuximab vedotin. Hodgkin lymphoma [2B30] [12]
Efavirenz DMC0GSJ Moderate Increased risk of hepatotoxicity by the combination of PMID28454500-Compound-96 and Efavirenz. Human immunodeficiency virus disease [1C60-1C62] [13]
Zalcitabine DMH7MUV Moderate Increased risk of peripheral neuropathy by the combination of PMID28454500-Compound-96 and Zalcitabine. Human immunodeficiency virus disease [1C60-1C62] [14]
Mipomersen DMGSRN1 Major Increased risk of hepatotoxicity by the combination of PMID28454500-Compound-96 and Mipomersen. Hyper-lipoproteinaemia [5C80] [15]
Teriflunomide DMQ2FKJ Major Increased risk of hepatotoxicity by the combination of PMID28454500-Compound-96 and Teriflunomide. Hyper-lipoproteinaemia [5C80] [16]
BMS-201038 DMQTAGO Major Increased risk of hepatotoxicity by the combination of PMID28454500-Compound-96 and BMS-201038. Hyper-lipoproteinaemia [5C80] [17]
Calaspargase pegol DMQZBXI Moderate Increased risk of hepatotoxicity by the combination of PMID28454500-Compound-96 and Calaspargase pegol. Malignant haematopoietic neoplasm [2B33] [18]
Idelalisib DM602WT Moderate Increased risk of hepatotoxicity by the combination of PMID28454500-Compound-96 and Idelalisib. Mature B-cell leukaemia [2A82] [19]
Clofarabine DMCVJ86 Moderate Increased risk of hepatotoxicity by the combination of PMID28454500-Compound-96 and Clofarabine. Mature B-cell lymphoma [2A85] [20]
Thalidomide DM70BU5 Moderate Increased risk of peripheral neuropathy by the combination of PMID28454500-Compound-96 and Thalidomide. Multiple myeloma [2A83] [14]
Leflunomide DMR8ONJ Major Increased risk of hepatotoxicity by the combination of PMID28454500-Compound-96 and Leflunomide. Rheumatoid arthritis [FA20] [16]
Trabectedin DMG3Y89 Moderate Increased risk of hepatotoxicity by the combination of PMID28454500-Compound-96 and Trabectedin. Solid tumour/cancer [2A00-2F9Z] [11]
Naltrexone DMUL45H Moderate Increased risk of hepatotoxicity by the combination of PMID28454500-Compound-96 and Naltrexone. Substance abuse [6C40] [21]
Tolbutamide DM02AWV Moderate Increased risk of hypoglycemia by the combination of PMID28454500-Compound-96 and Tolbutamide. Type 2 diabetes mellitus [5A11] [6]
Chlorpropamide DMPHZQE Moderate Increased risk of hypoglycemia by the combination of PMID28454500-Compound-96 and Chlorpropamide. Type 2 diabetes mellitus [5A11] [6]
Insulin-detemir DMOA4VW Moderate Increased risk of hypoglycemia by the combination of PMID28454500-Compound-96 and Insulin-detemir. Type-1/2 diabete [5A10-5A11] [6]
Insulin degludec DMPL395 Moderate Increased risk of hypoglycemia by the combination of PMID28454500-Compound-96 and Insulin degludec. Type-1/2 diabete [5A10-5A11] [6]
⏷ Show the Full List of 30 DDI Information of This Drug

References

1 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
2 Recent progress in the development of small molecule Nrf2 modulators: a patent review (2012-2016).Expert Opin Ther Pat. 2017 Jul;27(7):763-785.
3 Effect of common medications on the expression of SARS-CoV-2 entry receptors in liver tissue. Arch Toxicol. 2020 Dec;94(12):4037-4041. doi: 10.1007/s00204-020-02869-1. Epub 2020 Aug 17.
4 Human FMO2-based microbial whole-cell catalysts for drug metabolite synthesis. Microb Cell Fact. 2015 Jun 12;14:82.
5 Cerner Multum, Inc. "Australian Product Information.".
6 Abad S, Moachon L, Blanche P, Bavoux F, Sicard D, Salmon-Ceron D "Possible interaction between glicazide, fluconazole and sulfamethoxazole resulting in severe hypoglycaemia." Br J Clin Pharmacol 52 (2001): 456-7. [PMID: 11678792]
7 Asplund K, Wiholm BE, Lithner F "Glibenclamide-associated hypoglycaemia: a report on 57 cases." Diabetologia 24 (1983): 412-7. [PMID: 6411511]
8 Product Information. Sirturo (bedaquiline). Janssen Pharmaceuticals, Titusville, NJ.
9 Product Information. Turalio (pexidartinib). Daiichi Sankyo, Inc., Parsippany, NJ.
10 World Health Organization "WHO Public Assessment Reports (WHOPARs).".
11 Cerner Multum, Inc. "UK Summary of Product Characteristics.".
12 Product Information. Accolate (zafirlukast). Zeneca Pharmaceuticals, Wilmington, DE.
13 Elsharkawy AM, Schwab U, McCarron B, et al. "Efavirenz induced acute liver failure requiring liver transplantation in a slow drug metaboliser." J Clin Virol 58 (2013): 331-3. [PMID: 23763943]
14 Argov Z, Mastaglia FL "Drug-induced peripheral neuropathies." Br Med J 1 (1979): 663-6. [PMID: 219931]
15 Product Information. Kynamro (mipomersen). Genzyme Corporation, Cambridge, MA.
16 Canadian Pharmacists Association.
17 Product Information. Juxtapid (lomitapide). Aegerion Pharmaceuticals Inc, Cambridge, MA.
18 Al-Nawakil C, Willems L, Mauprivez C, et.al "Successful treatment of l-asparaginase-induced severe acute hepatotoxicity using mitochondrial cofactors." Leuk Lymphoma 55 (2014): 1670-4. [PMID: 24090500]
19 Product Information. Zydelig (idelalisib). Gilead Sciences, Foster City, CA.
20 Product Information. Clolar (clofarabine). sanofi-aventis, Bridgewater, NJ.
21 Product Information. ReVia (naltrexone). DuPont Pharmaceuticals, Wilmington, DE.