(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

Alternative Forms

  1. Parent:

    ALA5278231

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Associated Targets(Human)

CYP4Z1 Tchem Cytochrome P450 4Z1 (127 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 260.42Molecular Weight (Monoisotopic): 260.2252AlogP: 4.86#Rotatable Bonds: 10
Polar 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: 3.74
Aromatic 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]

Source