BMS614   Click here for help

GtoPdb Ligand ID: 2643

Synonyms: BMS 614 | BMS-614
Compound class: Synthetic organic
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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 5
Topological polar surface area 79.29
Molecular weight 448.18
XLogP 6.62
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1ccc2c(c1)C(=CCC2(C)C)c1cnc2c(c1)cccc2)Nc1ccc(cc1)C(=O)O
Isomeric SMILES O=C(c1ccc2c(c1)C(=CCC2(C)C)c1cnc2c(c1)cccc2)Nc1ccc(cc1)C(=O)O
InChI InChI=1S/C29H24N2O3/c1-29(2)14-13-23(21-15-19-5-3-4-6-26(19)30-17-21)24-16-20(9-12-25(24)29)27(32)31-22-10-7-18(8-11-22)28(33)34/h3-13,15-17H,14H2,1-2H3,(H,31,32)(H,33,34)
InChI Key WGLMBRZXZDAQHP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(5,5-dimethyl-8-quinolin-3-yl6H-naphthalene-2-carbonyl)amino]benzoic acid
Synonyms Click here for help
BMS 614 | BMS-614
Database Links Click here for help
BindingDB Ligand 36811
CAS Registry No. 182135-66-6 (source: Scifinder)
ChEMBL Ligand CHEMBL2385269
GtoPdb PubChem SID 135650004
PubChem CID 445091
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SynPHARM 6273 (in complex with Retinoic acid receptor-α)

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Tocris
BMS 195614
Cat. No. 3660