ID: ALA5279945
Chembl Id: CHEMBL5279945
Max Phase: Preclinical
Molecular Formula: C12H16N2O3
Molecular Weight: 236.27
Associated Items:
Canonical SMILES: CCOC(=O)CCc1ccc(N/C=N/O)cc1
Standard InChI: InChI=1S/C12H16N2O3/c1-2-17-12(15)8-5-10-3-6-11(7-4-10)13-9-14-16/h3-4,6-7,9,16H,2,5,8H2,1H3,(H,13,14)
Standard InChI Key: OCVSICZGSGRAAQ-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: 236.27 | Molecular Weight (Monoisotopic): 236.1161 | AlogP: 2.01 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.66 | CX Basic pKa: 2.22 | CX LogP: 1.76 | CX LogD: 1.76 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.26 | Np Likeness Score: -0.49 |
| 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] |
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