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4-(3,5-Bis(cyclopentyloxy)-4-ethoxybenzamido)benzoic acid ID: ALA4209943
Chembl Id: CHEMBL4209943
PubChem CID: 51034084
Max Phase: Preclinical
Molecular Formula: C26H31NO6
Molecular Weight: 453.54
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCOc1c(OC2CCCC2)cc(C(=O)Nc2ccc(C(=O)O)cc2)cc1OC1CCCC1
Standard InChI: InChI=1S/C26H31NO6/c1-2-31-24-22(32-20-7-3-4-8-20)15-18(16-23(24)33-21-9-5-6-10-21)25(28)27-19-13-11-17(12-14-19)26(29)30/h11-16,20-21H,2-10H2,1H3,(H,27,28)(H,29,30)
Standard InChI Key: QTYUYYHXCZASSY-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 453.54Molecular Weight (Monoisotopic): 453.2151AlogP: 5.68#Rotatable Bonds: 9Polar Surface Area: 94.09Molecular Species: ACIDHBA: 5HBD: 2#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.15CX Basic pKa: ┄CX LogP: 5.32CX LogD: 2.25Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.51Np Likeness Score: -0.41
References 1. Clarke E, Jarvis CI, Goncalves MB, Kalindjian SB, Adams DR, Brown JT, Shiers JJ, Taddei DMA, Ravier E, Barlow S, Miller I, Smith V, Borthwick AD, Corcoran JPT.. (2018) Design and synthesis of a potent, highly selective, orally bioavailable, retinoic acid receptor alpha agonist., 26 (4): [PMID:29288071 ] [10.1016/j.bmc.2017.12.015 ]