ID: ALA3934812
Chembl Id: CHEMBL3934812
PubChem CID: 11634598
Max Phase: Preclinical
Molecular Formula: C30H25FN4O2
Molecular Weight: 492.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(C)C(=O)Nc1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C30H25FN4O2/c1-20(34(2)30(37)32-24-16-12-22(13-17-24)21-8-4-3-5-9-21)28-33-27-11-7-6-10-26(27)29(36)35(28)25-18-14-23(31)15-19-25/h3-20H,1-2H3,(H,32,37)
Standard InChI Key: MIUYNVJUBOVJAG-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: 492.55 | Molecular Weight (Monoisotopic): 492.1962 | AlogP: 6.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.34 | CX Basic pKa: 0.44 | CX LogP: 6.04 | CX LogD: 6.04 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.31 | Np Likeness Score: -1.33 |
| 1. (2015) Mediators of hedgehog signaling pathways, compositions and uses related thereto, |
Source(1):
