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(E)-N'-(4-butylphenyl)-N-hexylformimidamide ID: ALA5278231
Chembl Id: CHEMBL5278231
Max Phase: Preclinical
Molecular Formula: C17H28N2
Molecular Weight: 260.42
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCN/C=N/c1ccc(CCCC)cc1
Standard InChI: InChI=1S/C17H28N2/c1-3-5-7-8-14-18-15-19-17-12-10-16(11-13-17)9-6-4-2/h10-13,15H,3-9,14H2,1-2H3,(H,18,19)
Standard InChI Key: JVZNAPLZAJBLCS-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: 260.42Molecular Weight (Monoisotopic): 260.2252AlogP: 4.86#Rotatable Bonds: 10Polar Surface Area: 24.39Molecular Species: BASEHBA: 1HBD: 1#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.56CX LogP: 5.38CX LogD: 3.74Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.36Np Likeness Score: -0.31
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 ]