compound 74a [PMID: 27077528]   Click here for help

GtoPdb Ligand ID: 9145

Compound class: Synthetic organic
Comment: Compound 74a is reported as an antaginist of transient receptor potential vanilloid 3 (TRPV3), optimised for pharmacological, physicochemical, and ADME properties [1]. This represents a potent and selective tool compound for TRPV3 studies.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 66.24
Molecular weight 326.2
XLogP 2.57
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC(C1(CC(C1)(C)O)c1nccc(c1)C(C)(C)C)c1ccccn1
Isomeric SMILES O[C@@H]([C@@]1(C[C@](C1)(C)O)c1nccc(c1)C(C)(C)C)c1ccccn1
InChI InChI=1S/C20H26N2O2/c1-18(2,3)14-8-10-22-16(11-14)20(12-19(4,24)13-20)17(23)15-7-5-6-9-21-15/h5-11,17,23-24H,12-13H2,1-4H3/t17-,19-,20+/m1/s1
InChI Key CWNBNHVIRBCANH-RLLQIKCJSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1R,3r)-3-(4-tert-butylpyridin-2-yl)-3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methylcyclobutan-1-ol
Database Links Click here for help
GtoPdb PubChem SID 315661230
PubChem CID 121231401
Search Google for chemical match using the InChIKey CWNBNHVIRBCANH-RLLQIKCJSA-N
Search Google for chemicals with the same backbone CWNBNHVIRBCANH
UniChem Compound Search for chemical match using the InChIKey CWNBNHVIRBCANH-RLLQIKCJSA-N
UniChem Connectivity Search for chemical match using the InChIKey CWNBNHVIRBCANH-RLLQIKCJSA-N