A778317   Click here for help

GtoPdb Ligand ID: 4120

Synonyms: A 778317 | A-778317
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 54.02
Molecular weight 359.2
XLogP 4.76
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1cccc2c1ccnc2)NC1CCc2c1ccc(c2)C(C)(C)C
Isomeric SMILES O=C(Nc1cccc2c1ccnc2)N[C@@H]1CCc2c1ccc(c2)C(C)(C)C
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
InChI Key VPSCJCQPUGKRNC-OAQYLSRUSA-N
References
1. Bianchi BR, El Kouhen R, Neelands TR, Lee CH, Gomtsyan A, Raja SN, Vaidyanathan SN, Surber B, McDonald HA, Surowy CS et al.. (2007)
[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 for the human transient receptor potential vanilloid-1 (TRPV1) receptor.
J. Pharmacol. Exp. Ther., 323 (1): 285-93. [PMID:17660385]