CD666   

GtoPdb Ligand ID: 2652

Synonyms: CD 666 | CD-666
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 57.53
Molecular weight 364.2
XLogP 6.3
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC(c1ccc2c(c1)C(C)(C)CCC2(C)C)C=Cc1ccc(cc1)C(=O)O
Isomeric SMILES OC(c1ccc2c(c1)C(C)(C)CCC2(C)C)/C=C/c1ccc(cc1)C(=O)O
InChI InChI=1S/C24H28O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15,21,25H,13-14H2,1-4H3,(H,26,27)/b12-7+
InChI Key QCSYBKHFYYISTQ-KPKJPENVSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[(E)-3-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
Synonyms
CD 666 | CD-666
Database Links
BindingDB Ligand 31888
ChEMBL Ligand CHEMBL97080
GtoPdb PubChem SID 53801005
NURSA Ligand 10.1621/5RPH2P7217
PubChem CID 10090192
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