ID: ALA3902373
Chembl Id: CHEMBL3902373
PubChem CID: 11504515
Max Phase: Preclinical
Molecular Formula: C25H20F4N4O2S
Molecular Weight: 516.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(C)C(=O)Nc1ccc(SC(F)(F)F)cc1
Standard InChI: InChI=1S/C25H20F4N4O2S/c1-15(32(2)24(35)30-17-9-13-19(14-10-17)36-25(27,28)29)22-31-21-6-4-3-5-20(21)23(34)33(22)18-11-7-16(26)8-12-18/h3-15H,1-2H3,(H,30,35)
Standard InChI Key: DZNOOHBBTRCBSH-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: 516.52 | Molecular Weight (Monoisotopic): 516.1243 | AlogP: 6.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.01 | CX Basic pKa: 0.44 | CX LogP: 6.36 | CX LogD: 6.36 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.25 | Np Likeness Score: -1.66 |
| 1. (2015) Mediators of hedgehog signaling pathways, compositions and uses related thereto, |
Source(1):
