ID: ALA3916928
Chembl Id: CHEMBL3916928
PubChem CID: 134142299
Max Phase: Preclinical
Molecular Formula: C27H25FN4O5
Molecular Weight: 504.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOOC(=O)c1cccc(NC(=O)N(C)C(C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1
Standard InChI: InChI=1S/C27H25FN4O5/c1-4-36-37-26(34)18-8-7-9-20(16-18)29-27(35)31(3)17(2)24-30-23-11-6-5-10-22(23)25(33)32(24)21-14-12-19(28)13-15-21/h5-17H,4H2,1-3H3,(H,29,35)
Standard InChI Key: CIAVNCKFBDNVGT-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: 504.52 | Molecular Weight (Monoisotopic): 504.1809 | AlogP: 4.86 | #Rotatable Bonds: 7 |
| Polar Surface Area: 102.76 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.94 | CX Basic pKa: 0.44 | CX LogP: 4.90 | CX LogD: 4.90 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: -1.16 |
| 1. (2015) Mediators of hedgehog signaling pathways, compositions and uses related thereto, |
Source(1):
