Details of the Drug

General Information of Drug (ID: DME4ULA)

Drug Name

A-993610

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Investigative	[1]
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Therapeutic Class

Analgesics

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

395.8

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C19H17ClF3N3O
IUPAC Name: (3S)-1-(3-chloropyridin-2-yl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide
Canonical SMILES: C[C@@H]1CN(CC=C1C(=O)NC2=CC=C(C=C2)C(F)(F)F)C3=C(C=CC=N3)Cl
InChI: InChI=1S/C19H17ClF3N3O/c1-12-11-26(17-16(20)3-2-9-24-17)10-8-15(12)18(27)25-14-6-4-13(5-7-14)19(21,22)23/h2-9,12H,10-11H2,1H3,(H,25,27)/t12-/m1/s1
InChIKey: IYXRQYVHUISAIP-GFCCVEGCSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Transient receptor potential cation channel V1 (TRPV1)	TTMI6F5	TRPV1_HUMAN	Blocker	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	TRPV1 receptor blockade is ineffective in different in vivo models of migraine. Cephalalgia. 2011 Jan;31(2):172-80.
2	Analgesic potential of TRPV1 antagonists. Biochem Pharmacol. 2009 Aug 1;78(3):211-6.