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4-(3-Chloro-5-(cyclobutoxy)-4-ethoxybenzamido)benzoic acid ID: ALA4204061
Chembl Id: CHEMBL4204061
PubChem CID: 51034422
Max Phase: Preclinical
Molecular Formula: C20H20ClNO5
Molecular Weight: 389.84
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCOc1c(Cl)cc(C(=O)Nc2ccc(C(=O)O)cc2)cc1OC1CCC1
Standard InChI: InChI=1S/C20H20ClNO5/c1-2-26-18-16(21)10-13(11-17(18)27-15-4-3-5-15)19(23)22-14-8-6-12(7-9-14)20(24)25/h6-11,15H,2-5H2,1H3,(H,22,23)(H,24,25)
Standard InChI Key: ATQQHJSUVFXYNV-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: 389.84Molecular Weight (Monoisotopic): 389.1030AlogP: 4.62#Rotatable Bonds: 7Polar Surface Area: 84.86Molecular Species: ACIDHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.15CX Basic pKa: ┄CX LogP: 4.28CX LogD: 1.21Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.72Np Likeness Score: -0.80
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 ]