ID: ALA3894758
Chembl Id: CHEMBL3894758
PubChem CID: 118485777
Max Phase: Preclinical
Molecular Formula: C24H21FN4O3
Molecular Weight: 432.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(NC(=O)NCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1C
Standard InChI: InChI=1S/C24H21FN4O3/c1-15-19(8-5-9-21(15)32-2)28-24(31)26-14-22-27-20-7-4-3-6-18(20)23(30)29(22)17-12-10-16(25)11-13-17/h3-13H,14H2,1-2H3,(H2,26,28,31)
Standard InChI Key: MFIMFLFMWNGLTA-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: 432.46 | Molecular Weight (Monoisotopic): 432.1598 | AlogP: 4.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.33 | CX Basic pKa: 0.37 | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -1.81 |
| 1. (2015) Mediators of hedgehog signaling pathways, compositions and uses related thereto, |
Source(1):
