ID: ALA5286786
Chembl Id: CHEMBL5286786
Max Phase: Preclinical
Molecular Formula: C16H24N2O2
Molecular Weight: 276.38
Associated Items:
Canonical SMILES: CCCCc1ccc(/N=C/NCCC(=O)OCC)cc1
Standard InChI: InChI=1S/C16H24N2O2/c1-3-5-6-14-7-9-15(10-8-14)18-13-17-12-11-16(19)20-4-2/h7-10,13H,3-6,11-12H2,1-2H3,(H,17,18)
Standard InChI Key: SSLZTLRZFCSJEW-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: 276.38 | Molecular Weight (Monoisotopic): 276.1838 | AlogP: 3.23 | #Rotatable Bonds: 9 |
| Polar Surface Area: 50.69 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.64 | CX LogP: 3.38 | CX LogD: 1.73 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.33 | Np Likeness Score: -0.50 |
| 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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