A-1165442   Click here for help

GtoPdb Ligand ID: 12757

Synonyms: A1165442 | compound 52 [PMID: 25100568]
Compound class: Synthetic organic
Comment: A-1165442 is transient receptor potential vanilloid-1 (TRPV1) antagonist [1]. It has demonstrated analgesic efficacy in rodent osteoarthritis pain models.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 62.72
Molecular weight 431.86
XLogP 2.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1=NC=C2C=CC=C(C2=C1)NC(=O)N[C@@H]3CC(CF)(CF)OC4=CC(=CC=C34)Cl
Isomeric SMILES ClC1=CC=C2[C@@H](CC(OC2=C1)(CF)CF)NC(=O)NC3=C4C=C(N=CC4=CC=C3)C
InChI InChI=1S/C22H20ClF2N3O2/c1-13-7-17-14(10-26-13)3-2-4-18(17)27-21(29)28-19-9-22(11-24,12-25)30-20-8-15(23)5-6-16(19)20/h2-8,10,19H,9,11-12H2,1H3,(H2,27,28,29)/t19-/m1/s1
InChI Key VJJGAJAUECQWSZ-LJQANCHMSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
Synonyms Click here for help
A1165442 | compound 52 [PMID: 25100568]
Database Links Click here for help
BindingDB Ligand 50056425
ChEMBL Ligand CHEMBL3326588
GtoPdb PubChem SID 483123305
PubChem CID 46191567
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UniChem Compound Search for chemical match using the InChIKey VJJGAJAUECQWSZ-LJQANCHMSA-N
UniChem Connectivity Search for chemical match using the InChIKey VJJGAJAUECQWSZ-LJQANCHMSA-N