Details of the Drug

General Information of Drug (ID: DMENSL5)

Drug Name
Aminosalicylic acid
Synonyms
4-Aminosalicylic acid; 65-49-6; Aminosalicylic acid; P-AMINOSALICYLIC ACID; Rezipas; Aminopar; Pamisyl; Parasalindon; Ferrosan; Deapasil; Apacil; Parasal; Paser; Paramycin; Gabbropas; Parasalicil; Pasnodia; Osacyl; Aminox; Pasolac; Pasmed; Propasa; Pasalon; Entepas; Pasdium; Pasara; Pamacyl; Pasem; Pasa; 2-Hydroxy-4-aminobenzoic acid; PASK; APAS; Para-Pas; Sanipirol-4; Hellipidyl; Pascorbic; PAS-C; Benzoic acid, 4-amino-2-hydroxy-; PAS (acid); Aminosalicylic Acid Resin Complex; Aminosalicylate Sodium
Indication
Disease Entry ICD 11 Status REF
Inflammatory bowel disease DD72 Approved [1]
Pulmonary and extrapulmonary tuberculosis 1B10.Z Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 153.14
Topological Polar Surface Area (xlogp) 1.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [2]
Elimination
2% of drug is excreted from urine in the unchanged form [2]
Metabolism
The drug is metabolized via the hepatic [3]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 1306.00525 micromolar/kg/day [4]
Water Solubility
The ability of drug to dissolve in water is measured as 142.85 mg/mL [2]
Chemical Identifiers
Formula
C7H7NO3
IUPAC Name
4-amino-2-hydroxybenzoic acid
Canonical SMILES
C1=CC(=C(C=C1N)O)C(=O)O
InChI
InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
InChIKey
WUBBRNOQWQTFEX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4649
ChEBI ID
CHEBI:27565
CAS Number
65-49-6
DrugBank ID
DB00233
TTD ID
D01WJL
VARIDT ID
DR01160
INTEDE ID
DR1748

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dihydrofolate reductase (DHFR) TTYZVDJ DYR_HUMAN Modulator [5]
Prostaglandin G/H synthase 1 (COX-1) TT8NGED PGH1_HUMAN Modulator [5]
Prostaglandin G/H synthase 2 (COX-2) TTVKILB PGH2_HUMAN Modulator [5]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Sodium-coupled neutral amino acid transporter 3 (SLC38A3) DTKWJH3 S38A3_HUMAN Substrate [6]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
N-acetyltransferase 2 (NAT2)
Main DME 		DER7TA0 ARY2_HUMAN Substrate [7]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Inflammatory bowel disease
ICD Disease Classification DD72
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin G/H synthase 2 (COX-2) DTT PTGS2 7.93E-04 -0.29 -0.34
Prostaglandin G/H synthase 1 (COX-1) DTT PTGS1 3.97E-03 0.16 0.43
Sodium-coupled neutral amino acid transporter 3 (SLC38A3) DTP SNAT3 4.08E-03 1.10E-01 4.05E-01
N-acetyltransferase 2 (NAT2) DME NAT2 8.19E-01 6.63E-02 3.12E-01
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 Aminosalicylic acid (Comorbidity)
DDI Drug Name DDI Drug ID Severity Mechanism Comorbidity REF
Remdesivir DMBFZ6L Moderate Increased risk of hepatotoxicity by the combination of Aminosalicylic acid and Remdesivir. 1D6YCoronavirus Disease 2019 [1D6YCoronavirus Disease 2019] [39]
Thioguanine DM7NKEV Moderate Increased risk of hepatotoxicity by the combination of Aminosalicylic acid and Thioguanine. Acute myeloid leukaemia [2A60] [40]
Bedaquiline DM3906J Moderate Increased risk of hepatotoxicity by the combination of Aminosalicylic acid and Bedaquiline. Antimicrobial drug resistance [MG50-MG52] [41]
Pexidartinib DMS2J0Z Major Increased risk of hepatotoxicity by the combination of Aminosalicylic acid and Pexidartinib. Bone/articular cartilage neoplasm [2F7B] [42]
Cannabidiol DM0659E Moderate Increased risk of hepatotoxicity by the combination of Aminosalicylic acid and Cannabidiol. Epileptic encephalopathy [8A62] [43]
Brentuximab vedotin DMWLC57 Moderate Increased risk of hepatotoxicity by the combination of Aminosalicylic acid and Brentuximab vedotin. Hodgkin lymphoma [2B30] [44]
Efavirenz DMC0GSJ Moderate Increased risk of hepatotoxicity by the combination of Aminosalicylic acid and Efavirenz. Human immunodeficiency virus disease [1C60-1C62] [45]
Mipomersen DMGSRN1 Major Increased risk of hepatotoxicity by the combination of Aminosalicylic acid and Mipomersen. Hyper-lipoproteinaemia [5C80] [46]
Teriflunomide DMQ2FKJ Major Increased risk of hepatotoxicity by the combination of Aminosalicylic acid and Teriflunomide. Hyper-lipoproteinaemia [5C80] [47]
BMS-201038 DMQTAGO Major Increased risk of hepatotoxicity by the combination of Aminosalicylic acid and BMS-201038. Hyper-lipoproteinaemia [5C80] [48]
Methotrexate DM2TEOL Moderate Increased risk of hepatotoxicity by the combination of Aminosalicylic acid and Methotrexate. Leukaemia [2A60-2B33] [43]
Idelalisib DM602WT Moderate Increased risk of hepatotoxicity by the combination of Aminosalicylic acid and Idelalisib. Mature B-cell leukaemia [2A82] [49]
Clofarabine DMCVJ86 Moderate Increased risk of hepatotoxicity by the combination of Aminosalicylic acid and Clofarabine. Mature B-cell lymphoma [2A85] [50]
Prilocaine DMI7DZ2 Major Increased risk of methemoglobinemia by the combination of Aminosalicylic acid and Prilocaine. Pain [MG30-MG3Z] [51]
Leflunomide DMR8ONJ Major Increased risk of hepatotoxicity by the combination of Aminosalicylic acid and Leflunomide. Rheumatoid arthritis [FA20] [47]
Trabectedin DMG3Y89 Moderate Increased risk of hepatotoxicity by the combination of Aminosalicylic acid and Trabectedin. Solid tumour/cancer [2A00-2F9Z] [43]
Epirubicin DMPDW6T Moderate Increased risk of hepatotoxicity by the combination of Aminosalicylic acid and Epirubicin. Solid tumour/cancer [2A00-2F9Z] [39]
Naltrexone DMUL45H Moderate Increased risk of hepatotoxicity by the combination of Aminosalicylic acid and Naltrexone. Substance abuse [6C40] [52]
⏷ Show the Full List of 18 DDI Information of This Drug

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