Ro 40-6055   

GtoPdb Ligand ID: 2647

Synonyms: AM 580 | AM580 | CD-336 | Ro406055
Compound class: Synthetic organic
Comment: Ro 40-6055 (Am580) is a retinoic acid analogue that acts as a selective retinoic acid receptor α (RARα) agonist [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 66.4
Molecular weight 351.18
XLogP 5.9
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)Nc1ccc(cc1)C(=O)O
Isomeric SMILES O=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)Nc1ccc(cc1)C(=O)O
InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
InChI Key SZWKGOZKRMMLAJ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[(5,5,8,8-tetramethyl6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid
Synonyms
AM 580 | AM580 | CD-336 | Ro406055
Comments
Ro 40-6055 (Am580) is a retinoic acid analogue that acts as a selective retinoic acid receptor α (RARα) agonist [1].
Database Links
BindingDB Ligand 50052414
CAS Registry No. 71-44-3
ChEMBL Ligand CHEMBL69367
GtoPdb PubChem SID 135650917
NURSA Ligand 10.1621/ZA9Z1YGHZP
PubChem CID 2126
RCSB PDB Ligand EQN
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SynPHARM 7547 (in complex with Retinoic acid receptor-α)
83084 (in complex with Retinoic acid receptor-α)

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Tocris
AM 580
Cat. No. 0760