ID: ALA3965866
Chembl Id: CHEMBL3965866
PubChem CID: 9804127
Max Phase: Preclinical
Molecular Formula: C22H15Cl2FN4O2
Molecular Weight: 457.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C22H15Cl2FN4O2/c23-17-10-7-14(11-18(17)24)27-22(31)26-12-20-28-19-4-2-1-3-16(19)21(30)29(20)15-8-5-13(25)6-9-15/h1-11H,12H2,(H2,26,27,31)
Standard InChI Key: MAERBIOVFUPIQG-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: 457.29 | Molecular Weight (Monoisotopic): 456.0556 | AlogP: 5.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.24 | CX Basic pKa: 0.37 | CX LogP: 4.81 | CX LogD: 4.81 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -2.11 |
| 1. (2015) Mediators of hedgehog signaling pathways, compositions and uses related thereto, |
Source(1):
