ID: ALA3935979
Chembl Id: CHEMBL3935979
PubChem CID: 9956258
Max Phase: Preclinical
Molecular Formula: C22H15ClFN5O4
Molecular Weight: 467.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C22H15ClFN5O4/c23-17-10-7-14(11-19(17)29(32)33)26-22(31)25-12-20-27-18-4-2-1-3-16(18)21(30)28(20)15-8-5-13(24)6-9-15/h1-11H,12H2,(H2,25,26,31)
Standard InChI Key: SSOFCYLECSWMLW-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: 467.84 | Molecular Weight (Monoisotopic): 467.0797 | AlogP: 4.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 119.16 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.69 | CX Basic pKa: 0.37 | CX LogP: 4.14 | CX LogD: 4.14 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: -2.26 |
| 1. (2015) Mediators of hedgehog signaling pathways, compositions and uses related thereto, |
Source(1):
