ID: ALA3943779
Chembl Id: CHEMBL3943779
PubChem CID: 11677482
Max Phase: Preclinical
Molecular Formula: C23H18Cl2FN5O2
Molecular Weight: 486.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(C)C(=O)Nc1cc(Cl)nc(Cl)c1
Standard InChI: InChI=1S/C23H18Cl2FN5O2/c1-13(30(2)23(33)27-15-11-19(24)29-20(25)12-15)21-28-18-6-4-3-5-17(18)22(32)31(21)16-9-7-14(26)8-10-16/h3-13H,1-2H3,(H,27,29,33)
Standard InChI Key: RVMPDJMHDKCHII-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: 486.33 | Molecular Weight (Monoisotopic): 485.0822 | AlogP: 5.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.38 | CX Basic pKa: 0.45 | CX LogP: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: -1.56 |
| 1. (2015) Mediators of hedgehog signaling pathways, compositions and uses related thereto, |
Source(1):
