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]
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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
CAS Number: 118414-59-8
TTD ID: D08QKF

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Fatty acid 2-hydroxylase (FA2H)	OT8HA13U	FA2H_HUMAN	Gene/Protein Processing	[3]
Peroxisome proliferator-activated receptor gamma (PPARG)	OTHMARHO	PPARG_HUMAN	Protein Interaction/Cellular Processes	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.