ID: ALA3987025
Chembl Id: CHEMBL3987025
PubChem CID: 9805348
Max Phase: Preclinical
Molecular Formula: C25H20F4N4O2
Molecular Weight: 484.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C25H20F4N4O2/c26-17-10-12-19(13-11-17)33-22(32-21-8-2-1-7-20(21)23(33)34)9-4-14-30-24(35)31-18-6-3-5-16(15-18)25(27,28)29/h1-3,5-8,10-13,15H,4,9,14H2,(H2,30,31,35)
Standard InChI Key: KPXNQDRRMIHJCR-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: 484.45 | Molecular Weight (Monoisotopic): 484.1522 | AlogP: 5.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.33 | CX Basic pKa: 1.09 | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: -1.94 |
| 1. (2015) Mediators of hedgehog signaling pathways, compositions and uses related thereto, |
Source(1):
