ID: ALA5289318
Chembl Id: CHEMBL5289318
Max Phase: Preclinical
Molecular Formula: C14H20N2O3
Molecular Weight: 264.32
Associated Items:
Canonical SMILES: CCOC(=O)CCCc1ccc(N/C=N/OC)cc1
Standard InChI: InChI=1S/C14H20N2O3/c1-3-19-14(17)6-4-5-12-7-9-13(10-8-12)15-11-16-18-2/h7-11H,3-6H2,1-2H3,(H,15,16)
Standard InChI Key: NBXKQQXWZULUMR-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: 264.32 | Molecular Weight (Monoisotopic): 264.1474 | AlogP: 2.57 | #Rotatable Bonds: 8 |
| Polar Surface Area: 59.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.69 | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.34 | Np Likeness Score: -0.58 |
| 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):
