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4-(3,5-dichloro-4-(cyclopentyloxy)benzamido)benzoic acid ID: ALA4211827
Chembl Id: CHEMBL4211827
PubChem CID: 67041695
Max Phase: Preclinical
Molecular Formula: C19H17Cl2NO4
Molecular Weight: 394.25
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1ccc(NC(=O)c2cc(Cl)c(OC3CCCC3)c(Cl)c2)cc1
Standard InChI: InChI=1S/C19H17Cl2NO4/c20-15-9-12(10-16(21)17(15)26-14-3-1-2-4-14)18(23)22-13-7-5-11(6-8-13)19(24)25/h5-10,14H,1-4H2,(H,22,23)(H,24,25)
Standard InChI Key: QKRBHDLDRUSVHH-UHFFFAOYSA-N
Associated Targets(Human) 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: 394.25Molecular Weight (Monoisotopic): 393.0535AlogP: 5.27#Rotatable Bonds: 5Polar Surface Area: 75.63Molecular Species: ACIDHBA: 3HBD: 2#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.15CX Basic pKa: ┄CX LogP: 5.13CX LogD: 2.06Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.73Np Likeness Score: -0.67
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 ]