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1-[(4-Nitrophenyl)carbamoyl]cyclohexyl-2-hydroxy-2-phenylacetate ID: ALA4572642
Chembl Id: CHEMBL4572642
PubChem CID: 155563947
Max Phase: Preclinical
Molecular Formula: C21H22N2O6
Molecular Weight: 398.42
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=C(OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)C(O)c1ccccc1
Standard InChI: InChI=1S/C21H22N2O6/c24-18(15-7-3-1-4-8-15)19(25)29-21(13-5-2-6-14-21)20(26)22-16-9-11-17(12-10-16)23(27)28/h1,3-4,7-12,18,24H,2,5-6,13-14H2,(H,22,26)
Standard InChI Key: BKKOAXSJYPKYQV-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 398.42Molecular Weight (Monoisotopic): 398.1478AlogP: 3.51#Rotatable Bonds: 6Polar Surface Area: 118.77Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.62CX Basic pKa: ┄CX LogP: 3.92CX LogD: 3.92Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.44Np Likeness Score: -0.50
References 1. Salah Ayoup M, Wahby Y, Abdel-Hamid H, Ramadan ES, Teleb M, Abu-Serie MM, Noby A.. (2019) Design, synthesis and biological evaluation of novel α-acyloxy carboxamides via Passerini reaction as caspase 3/7 activators., 168 [PMID:30826510 ] [10.1016/j.ejmech.2019.02.051 ]