Details of the Drug

General Information of Drug (ID: DMJ6MUE)

Drug Name

ABT-116

Synonyms

A-1165442

Indication

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

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

432.5

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C23H27F3N4O
IUPAC Name: 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)urea
Canonical SMILES: CC(C)(C)CCC1=C(C=CC(=C1)C(F)(F)F)CNC(=O)NC2=C3C=NN(C3=CC=C2)C
InChI: InChI=1S/C23H27F3N4O/c1-22(2,3)11-10-15-12-17(23(24,25)26)9-8-16(15)13-27-21(31)29-19-6-5-7-20-18(19)14-28-30(20)4/h5-9,12,14H,10-11,13H2,1-4H3,(H2,27,29,31)
InChIKey: SMJCAASNPAKOIB-UHFFFAOYSA-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	Antagonist	[1]

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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. (Target id: 507).