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Mefuparib hydrochloride ID: ALA5286956
Chembl Id: CHEMBL5286956
Max Phase: Preclinical
Molecular Formula: C17H16ClFN2O2
Molecular Weight: 298.32
Associated Items:
Names and Identifiers Canonical SMILES: CNCc1ccc(-c2cc3cc(F)cc(C(N)=O)c3o2)cc1.Cl
Standard InChI: InChI=1S/C17H15FN2O2.ClH/c1-20-9-10-2-4-11(5-3-10)15-7-12-6-13(18)8-14(17(19)21)16(12)22-15;/h2-8,20H,9H2,1H3,(H2,19,21);1H
Standard InChI Key: GPFWTAVHQKERKY-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 298.32Molecular Weight (Monoisotopic): 298.1118AlogP: 3.06#Rotatable Bonds: 4Polar Surface Area: 68.26Molecular Species: BASEHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.23CX LogP: 2.25CX LogD: 0.43Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.78Np Likeness Score: -0.39
References 1. Zhao Y, Zhang LX, Jiang T, Long J, Ma ZY, Lu AP, Cheng Y, Cao DS.. (2020) The ups and downs of Poly(ADP-ribose) Polymerase-1 inhibitors in cancer therapy-Current progress and future direction., 203 [PMID:32717529 ] [10.1016/j.ejmech.2020.112570 ]