Details of the Drug

General Information of Drug (ID: DMDH6PJ)

Drug Name

CVT-10216

Synonyms

CVT-10083; CVT-10200; CVT-10992; ALDH2 antagonists (alcoholism), CV Therapeutics; ALDH2 antagonists (alcoholism), Gilead Palo Alto; Aldehyde dehydrogenase-2 antagonists (alcoholism), CV Therapeutics

Indication

Disease Entry	ICD 11	Status	REF
Alcohol dependence	6C40.2	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

465.5

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C24H19NO7S
IUPAC Name: 3-[[3-[4-(methanesulfonamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoic acid
Canonical SMILES: CS(=O)(=O)NC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OCC4=CC(=CC=C4)C(=O)O
InChI: InChI=1S/C24H19NO7S/c1-33(29,30)25-18-7-5-16(6-8-18)21-14-32-22-12-19(9-10-20(22)23(21)26)31-13-15-3-2-4-17(11-15)24(27)28/h2-12,14,25H,13H2,1H3,(H,27,28)
InChIKey: YYOOFJZTRCPVFD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 23661666
CAS Number: 1005334-57-5
TTD ID: D0W4WP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Mitochondrial aldehyde dehydrogenase (ALDH2)	TTFLN4T	ALDH2_HUMAN	Antagonist	[1]

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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. (Target id: 2595).