AHPN   Click here for help

GtoPdb Ligand ID: 3431

Synonyms: CD 437 | CD437 | Ro 47-2077
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 57.53
Molecular weight 398.19
XLogP 8.25
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Oc1ccc(cc1C12CC3CC(C2)CC(C1)C3)c1ccc2c(c1)ccc(c2)C(=O)O
Isomeric SMILES Oc1ccc(cc1C12CC3CC(C2)CC(C1)C3)c1ccc2c(c1)ccc(c2)C(=O)O
InChI InChI=1S/C27H26O3/c28-25-6-5-22(20-1-2-21-11-23(26(29)30)4-3-19(21)10-20)12-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)
InChI Key LDGIHZJOIQSHPB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylic acid
Synonyms Click here for help
CD 437 | CD437 | Ro 47-2077
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo 1687
Other databases
CAS Registry No. 125316-60-1 (source: Scifinder)
ChEMBL Ligand CHEMBL1180
GtoPdb PubChem SID 178100433
PubChem CID 135411
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Tocris
CD 437
Cat. No. 1549