| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278231
Max Phase: Preclinical
Molecular Formula: C17H28N2
Molecular Weight: 260.42
Associated Items:
Representations
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)
Cytochrome P450 4Z1 127 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: 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 |
|---|
Properties
| Molecular Weight: 260.42 | Molecular Weight (Monoisotopic): 260.2252 | AlogP: 4.86 | #Rotatable Bonds: 10 |
| Polar Surface Area: 24.39 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.56 | CX LogP: 5.38 | CX LogD: 3.74 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.36 | Np 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
Source(1):