ID: ALA3929331
Chembl Id: CHEMBL3929331
PubChem CID: 134138540
Max Phase: Preclinical
Molecular Formula: C24H18F4N4O2S
Molecular Weight: 502.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(NC(=O)NCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cccc1SC(F)(F)F
Standard InChI: InChI=1S/C24H18F4N4O2S/c1-14-18(7-4-8-20(14)35-24(26,27)28)31-23(34)29-13-21-30-19-6-3-2-5-17(19)22(33)32(21)16-11-9-15(25)10-12-16/h2-12H,13H2,1H3,(H2,29,31,34)
Standard InChI Key: HIEORJAXVMLHSA-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: 502.49 | Molecular Weight (Monoisotopic): 502.1087 | AlogP: 5.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.44 | CX Basic pKa: 0.37 | CX LogP: 6.08 | CX LogD: 6.08 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: -1.92 |
| 1. (2015) Mediators of hedgehog signaling pathways, compositions and uses related thereto, |
Source(1):
