ID: ALA270927
Chembl Id: CHEMBL270927
PubChem CID: 12018058
Max Phase: Preclinical
Molecular Formula: C16H13FN2O
Molecular Weight: 268.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
Standard InChI: InChI=1S/C16H13FN2O/c1-2-15-18-14-6-4-3-5-13(14)16(20)19(15)12-9-7-11(17)8-10-12/h3-10H,2H2,1H3
Standard InChI Key: BODVTRLJJYPOGG-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: Small molecule | 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: 268.29 | Molecular Weight (Monoisotopic): 268.1012 | AlogP: 3.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.32 | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.72 | Np Likeness Score: -1.71 |
| 1. Brunton SA, Stibbard JH, Rubin LL, Kruse LI, Guicherit OM, Boyd EA, Price S.. (2008) Potent inhibitors of the hedgehog signaling pathway., 51 (5): [PMID:18275133] [10.1021/jm070694n] |
| 2. Mahindroo N, Ahmed Z, Bhagat A, Lal Bedi K, Kant Khajuria R, Kumar Kapoor V, Lal Dhar K. (2005) Synthesis and Structure-Activity Relationships of Vasicine Analogues as Bronchodilatory Agents, 14 (6): [10.1007/s00044-006-0141-7] |
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