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4-(4-carbamoylphenoxy)benzoic acid ID: ALA4287262
Chembl Id: CHEMBL4287262
Cas Number: 1042639-16-6
PubChem CID: 28825295
Max Phase: Preclinical
Molecular Formula: C14H11NO4
Molecular Weight: 257.25
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: NC(=O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1
Standard InChI: InChI=1S/C14H11NO4/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H2,15,16)(H,17,18)
Standard InChI Key: FIHJPVBFFYAION-UHFFFAOYSA-N
Associated Targets(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: 257.25Molecular Weight (Monoisotopic): 257.0688AlogP: 2.28#Rotatable Bonds: 4Polar Surface Area: 89.62Molecular Species: ACIDHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.30CX Basic pKa: ┄CX LogP: 1.98CX LogD: -0.98Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.88Np Likeness Score: -0.41
References 1. Murthy S, Desantis J, Verheugd P, Maksimainen MM, Venkannagari H, Massari S, Ashok Y, Obaji E, Nkizinkinko Y, Lüscher B, Tabarrini O, Lehtiö L.. (2018) 4-(Phenoxy) and 4-(benzyloxy)benzamides as potent and selective inhibitors of mono-ADP-ribosyltransferase PARP10/ARTD10., 156 [PMID:30006177 ] [10.1016/j.ejmech.2018.06.047 ]
