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4-oxo-4-[4-(3'-furyl)-phenylamino]-butanoic acid ID: ALA222846
Chembl Id: CHEMBL222846
PubChem CID: 16203333
Max Phase: Preclinical
Molecular Formula: C14H13NO4
Molecular Weight: 259.26
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)CCC(=O)Nc1ccc(-c2ccoc2)cc1
Standard InChI: InChI=1S/C14H13NO4/c16-13(5-6-14(17)18)15-12-3-1-10(2-4-12)11-7-8-19-9-11/h1-4,7-9H,5-6H2,(H,15,16)(H,17,18)
Standard InChI Key: JUJQWFJDHZOSHT-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: 259.26Molecular Weight (Monoisotopic): 259.0845AlogP: 2.75#Rotatable Bonds: 5Polar Surface Area: 79.54Molecular Species: ACIDHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.37CX Basic pKa: ┄CX LogP: 1.82CX LogD: -1.09Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.86Np Likeness Score: -0.49
References 1. Lameijer EW, Tromp RA, Spanjersberg RF, Brussee J, Ijzerman AP.. (2007) Designing active template molecules by combining computational de novo design and human chemist's expertise., 50 (8): [PMID:17367122 ] [10.1021/jm061356+ ]
