Details of the Drug

General Information of Drug (ID: DMVJKCH)

Drug Name

[3H]A778317

Synonyms

[3H]A778317; GTPL4076

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): 0

Molecular Weight (mw)

363.5

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C23H25N3O
IUPAC Name: 1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-(6,8-ditritioisoquinolin-5-yl)urea
Canonical SMILES: [3H]C1=CC(=C(C2=C1C=NC=C2)NC(=O)N[C@@H]3CCC4=C3C=CC(=C4)C(C)(C)C)[3H]
InChI: InChI=1S/C23H25N3O/c1-23(2,3)17-8-9-18-15(13-17)7-10-21(18)26-22(27)25-20-6-4-5-16-14-24-12-11-19(16)20/h4-6,8-9,11-14,21H,7,10H2,1-3H3,(H2,25,26,27)/t21-/m1/s1/i5T,6T
InChIKey: VPSCJCQPUGKRNC-ZVVBTKFUSA-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 (channel blocker)	[2]

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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. (Ligand id: 4076).
2	[3H]A-778317 [1-((R)-5-tert-butyl-indan-1-yl)-3-isoquinolin-5-yl-urea]: a novel, stereoselective, high-affinity antagonist is a useful radioligand ... J Pharmacol Exp Ther. 2007 Oct;323(1):285-93.