ID: ALA5276628
Chembl Id: CHEMBL5276628
Max Phase: Preclinical
Molecular Formula: C17H15ClN2O2
Molecular Weight: 314.77
Associated Items:
Canonical SMILES: CC1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1
Standard InChI: InChI=1S/C17H15ClN2O2/c1-12-16(21)20(15-9-7-14(18)8-10-15)17(22)19(12)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3
Standard InChI Key: GHAJNZREWTZYQJ-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: 314.77 | Molecular Weight (Monoisotopic): 314.0822 | AlogP: 3.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.48 | CX Basic pKa: ┄ | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -1.13 |
| 1. Feng Z, Zhu S, Li W, Yao M, Song H, Wang RB.. (2022) Current approaches and strategies to identify Hedgehog signaling pathway inhibitors for cancer therapy., 244 [PMID:36332550] [10.1016/j.ejmech.2022.114867] |
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