ID: ALA5281854
Chembl Id: CHEMBL5281854
Max Phase: Preclinical
Molecular Formula: C13H20N2O2
Molecular Weight: 236.31
Associated Items:
Canonical SMILES: CCOCCCCc1ccc(N/C=N/O)cc1
Standard InChI: InChI=1S/C13H20N2O2/c1-2-17-10-4-3-5-12-6-8-13(9-7-12)14-11-15-16/h6-9,11,16H,2-5,10H2,1H3,(H,14,15)
Standard InChI Key: FIQRHHDLMJBNFO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 236.31 | Molecular Weight (Monoisotopic): 236.1525 | AlogP: 2.88 | #Rotatable Bonds: 8 |
| Polar Surface Area: 53.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.66 | CX Basic pKa: 2.43 | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.24 | Np Likeness Score: -0.66 |
| 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(1):
