ID: ALA3953566
Chembl Id: CHEMBL3953566
PubChem CID: 11648929
Max Phase: Preclinical
Molecular Formula: C24H19ClFN5O4
Molecular Weight: 495.90
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(C)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C24H19ClFN5O4/c1-14(29(2)24(33)28-20-12-7-15(25)13-21(20)31(34)35)22-27-19-6-4-3-5-18(19)23(32)30(22)17-10-8-16(26)9-11-17/h3-14H,1-2H3,(H,28,33)
Standard InChI Key: ZOBRLOUXLCYBNK-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: 495.90 | Molecular Weight (Monoisotopic): 495.1110 | AlogP: 5.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.65 | CX Basic pKa: 0.44 | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.30 | Np Likeness Score: -1.90 |
| 1. (2015) Mediators of hedgehog signaling pathways, compositions and uses related thereto, |
Source(1):
