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Ethyl (E)-4-(4-(N'-hydroxyformimidamido)phenyl)butanoate ID: ALA5272822
Chembl Id: CHEMBL5272822
Max Phase: Preclinical
Molecular Formula: C13H18N2O3
Molecular Weight: 250.30
Associated Items:
Names and Identifiers Canonical SMILES: CCOC(=O)CCCc1ccc(N/C=N/O)cc1
Standard InChI: InChI=1S/C13H18N2O3/c1-2-18-13(16)5-3-4-11-6-8-12(9-7-11)14-10-15-17/h6-10,17H,2-5H2,1H3,(H,14,15)
Standard InChI Key: HJEKWTVRPSQJRV-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: 250.30Molecular Weight (Monoisotopic): 250.1317AlogP: 2.40#Rotatable Bonds: 7Polar Surface Area: 70.92Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.61CX Basic pKa: 2.22CX LogP: 2.20CX LogD: 2.20Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.26Np Likeness Score: -0.49
References 1. Yuan Y, Yao H, Zhou M, Ma X, Zhou Y, Xu J, Niu M, Yin J, Zheng L, Xu S.. (2022) Identification of a Novel Potent CYP4Z1 Inhibitor Attenuating the Stemness of Breast Cancer Cells through Lead Optimization., 65 (23.0): [PMID:36414390 ] [10.1021/acs.jmedchem.2c01320 ]
