ID: ALA5277853

Max Phase: Preclinical

Molecular Formula: C12H18N2O

Molecular Weight: 206.29

Associated Items:

Representations

Canonical SMILES:  CCCCCc1ccc(N/C=N/O)cc1

Standard InChI:  InChI=1S/C12H18N2O/c1-2-3-4-5-11-6-8-12(9-7-11)13-10-14-15/h6-10,15H,2-5H2,1H3,(H,13,14)

Standard InChI Key:  INJQGDLSZXJALO-UHFFFAOYSA-N

Associated Targets(Human)

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

Properties

Molecular Weight: 206.29Molecular Weight (Monoisotopic): 206.1419AlogP: 3.25#Rotatable Bonds: 6
Polar Surface Area: 44.62Molecular Species: NEUTRALHBA: 2HBD: 2
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.66CX Basic pKa: 2.43CX LogP: 3.46CX LogD: 3.46
Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.25Np Likeness Score: -0.33

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