ID: ALA3918433
Chembl Id: CHEMBL3918433
PubChem CID: 11576177
Max Phase: Preclinical
Molecular Formula: C27H27FN4O2
Molecular Weight: 458.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1cccc(NC(=O)N(C)C(C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1
Standard InChI: InChI=1S/C27H27FN4O2/c1-17(2)19-8-7-9-21(16-19)29-27(34)31(4)18(3)25-30-24-11-6-5-10-23(24)26(33)32(25)22-14-12-20(28)13-15-22/h5-18H,1-4H3,(H,29,34)
Standard InChI Key: QDNLXIKURKYVLB-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: 458.54 | Molecular Weight (Monoisotopic): 458.2118 | AlogP: 5.87 | #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: 13.36 | CX Basic pKa: 0.44 | CX LogP: 5.64 | CX LogD: 5.64 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -1.49 |
| 1. (2015) Mediators of hedgehog signaling pathways, compositions and uses related thereto, |
Source(1):
