Details of the Drug

General Information of Drug (ID: DMOMN31)

Drug Name
PEITC
Synonyms Phenethyl-isothiocyanate
Indication
Disease Entry ICD 11 Status REF
Prostate cancer 2C82.0 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 163.24
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C9H9NS
IUPAC Name
2-isothiocyanatoethylbenzene
Canonical SMILES
C1=CC=C(C=C1)CCN=C=S
InChI
InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKey
IZJDOKYDEWTZSO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16741
ChEBI ID
CHEBI:351346
CAS Number
2257-09-2
UNII
6U7TFK75KV
DrugBank ID
DB12695
TTD ID
D07AOL
VARIDT ID
DR01460
INTEDE ID
DR1867

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Multidrug resistance-associated protein 2 (ABCC2) DTFI42L MRP2_HUMAN Substrate [2]
Multidrug resistance-associated protein 1 (ABCC1) DTSYQGK MRP1_HUMAN Substrate [3]
Breast cancer resistance protein (ABCG2) DTI7UX6 ABCG2_HUMAN Substrate [4]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Glutathione S-transferase alpha-1 (GSTA1)
Main DME 		DE4ZHS1 GSTA1_HUMAN Substrate [5]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
10 kDa heat shock protein, mitochondrial (HSPE1) OT7JSZLB CH10_HUMAN Drug Response [6]
14-3-3 protein beta/alpha OTGBS3RF 1433B_HUMAN Drug Response [6]
14-3-3 protein epsilon OT3WQXNA 1433E_HUMAN Drug Response [6]
14-3-3 protein eta OTP8NJFJ 1433F_HUMAN Drug Response [6]
14-3-3 protein theta OTWG7F3H 1433T_HUMAN Drug Response [6]
14-3-3 protein zeta/delta OT2TKG9P 1433Z_HUMAN Drug Response [6]
26S proteasome regulatory subunit 6A (PSMC3) OTSKT0JI PRS6A_HUMAN Drug Response [6]
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (EBP) OTSMGKXQ EBP_HUMAN Gene/Protein Processing [7]
4-hydroxybenzoate polyprenyltransferase, mitochondrial (COQ2) OTDAKEY4 COQ2_HUMAN Gene/Protein Processing [7]
5'-AMP-activated protein kinase subunit beta-2 (PRKAB2) OTLVN68B AAKB2_HUMAN Gene/Protein Processing [7]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00691132) Phenethyl Isothiocyanate in Preventing Lung Cancer in Smokers. U.S. National Institutes of Health.
2 Transport of dietary phenethyl isothiocyanate is mediated by multidrug resistance protein 2 but not P-glycoprotein. Biochem Pharmacol. 2005 Aug 15;70(4):640-7.
3 Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions. Pharm Res. 2013 Apr;30(4):996-1007.
4 A prediction model of substrates and non-substrates of breast cancer resistance protein (BCRP) developed by GA-CG-SVM method. Comput Biol Med. 2011 Nov;41(11):1006-13.
5 Pharmacokinetics and pharmacodynamics of phenethyl isothiocyanate: implications in breast cancer prevention. AAPS J. 2014 Jul;16(4):705-13.
6 Identification of potential protein targets of isothiocyanates by proteomics. Chem Res Toxicol. 2011 Oct 17;24(10):1735-43. doi: 10.1021/tx2002806. Epub 2011 Aug 26.
7 Phenethyl isothiocyanate alters the gene expression and the levels of protein associated with cell cycle regulation in human glioblastoma GBM 8401 cells. Environ Toxicol. 2017 Jan;32(1):176-187.