ID: ALA3947836
Chembl Id: CHEMBL3947836
PubChem CID: 11540149
Max Phase: Preclinical
Molecular Formula: C25H22FN5O4
Molecular Weight: 475.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(NC(=O)N(C)C(C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C25H22FN5O4/c1-15-20(9-6-10-22(15)31(34)35)28-25(33)29(3)16(2)23-27-21-8-5-4-7-19(21)24(32)30(23)18-13-11-17(26)12-14-18/h4-14,16H,1-3H3,(H,28,33)
Standard InChI Key: GCPQSRQKSKYVBM-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: 475.48 | Molecular Weight (Monoisotopic): 475.1656 | AlogP: 4.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.64 | CX Basic pKa: 0.44 | CX LogP: 4.85 | CX LogD: 4.85 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.32 | Np Likeness Score: -1.80 |
| 1. (2015) Mediators of hedgehog signaling pathways, compositions and uses related thereto, |
Source(1):
