Details of the Drug

General Information of Drug (ID: DMTHB2Y)

Drug Name
nTzDpa
Synonyms
nTzDpa; 118414-59-8; 5-Chloro-1-(4-Chlorobenzyl)-3-(Phenylthio)-1h-Indole-2-Carboxylic Acid; 5-CHLORO-1-[(4-CHLOROPHENYL)METHYL]-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID; CHEMBL370152; 1H-Indole-2-carboxylicacid, 5-chloro-1-[(4-chlorophenyl)methyl]-3-(phenylthio)-; NZA; ACMC-1CBOZ; SCHEMBL6709652; GTPL2699; CTK0H3131; DTXSID40433292; MolPort-003-983-790; HMS3268N03; ZINC1492396; BDBM50173365; BS0133; AKOS024456957; NCGC00092313-01; RT-014770; KB-245430; B6955; J-003750; BRD-K54708045-001-01-3
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 428.3
Logarithm of the Partition Coefficient (xlogp) 6.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H15Cl2NO2S
IUPAC Name
5-chloro-1-[(4-chlorophenyl)methyl]-3-phenylsulfanylindole-2-carboxylic acid
Canonical SMILES
C1=CC=C(C=C1)SC2=C(N(C3=C2C=C(C=C3)Cl)CC4=CC=C(C=C4)Cl)C(=O)O
InChI
InChI=1S/C22H15Cl2NO2S/c23-15-8-6-14(7-9-15)13-25-19-11-10-16(24)12-18(19)21(20(25)22(26)27)28-17-4-2-1-3-5-17/h1-12H,13H2,(H,26,27)
InChIKey
VUPOTURDKDMIGQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9954280
ChEBI ID
CHEMBL370152
CAS Number
118414-59-8
TTD ID
D08QKF
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PPAR-gamma messenger RNA (PPARG mRNA) TTT2SVW PPARG_HUMAN Agonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Fatty acid 2-hydroxylase (FA2H) OT8HA13U FA2H_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2699).
2 Distinct properties and advantages of a novel peroxisome proliferator-activated protein [gamma] selective modulator. Mol Endocrinol. 2003 Apr;17(4):662-76.
3 Induction of the fatty acid 2-hydroxylase (FA2H) gene by (9)-tetrahydrocannabinol in human breast cancer cells. J Toxicol Sci. 2013;38(2):305-8. doi: 10.2131/jts.38.305.