ID: ALA3916292
Chembl Id: CHEMBL3916292
PubChem CID: 11597239
Max Phase: Preclinical
Molecular Formula: C24H20F2N4O2
Molecular Weight: 434.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(C)C(=O)Nc1cccc(F)c1
Standard InChI: InChI=1S/C24H20F2N4O2/c1-15(29(2)24(32)27-18-7-5-6-17(26)14-18)22-28-21-9-4-3-8-20(21)23(31)30(22)19-12-10-16(25)11-13-19/h3-15H,1-2H3,(H,27,32)
Standard InChI Key: AVKZEGZROJYDHA-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: 434.45 | Molecular Weight (Monoisotopic): 434.1554 | AlogP: 4.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.84 | CX Basic pKa: 0.44 | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -1.65 |
| 1. (2015) Mediators of hedgehog signaling pathways, compositions and uses related thereto, |
Source(1):
