ID: ALA3973379
Chembl Id: CHEMBL3973379
PubChem CID: 11713329
Max Phase: Preclinical
Molecular Formula: C25H19ClF4N4O2
Molecular Weight: 518.90
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
Standard InChI: InChI=1S/C25H19ClF4N4O2/c1-14(33(2)24(36)31-16-9-12-20(26)19(13-16)25(28,29)30)22-32-21-6-4-3-5-18(21)23(35)34(22)17-10-7-15(27)8-11-17/h3-14H,1-2H3,(H,31,36)
Standard InChI Key: LKDCXFDRBHVLDC-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: 518.90 | Molecular Weight (Monoisotopic): 518.1133 | AlogP: 6.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.15 | CX Basic pKa: 0.44 | CX LogP: 5.87 | CX LogD: 5.87 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.32 | Np Likeness Score: -1.74 |
| 1. (2015) Mediators of hedgehog signaling pathways, compositions and uses related thereto, |
Source(1):
