ID: ALA3960026
Chembl Id: CHEMBL3960026
PubChem CID: 118135849
Max Phase: Preclinical
Molecular Formula: C24H22ClF3N4O3
Molecular Weight: 506.91
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cc3cccnc32)C1
Standard InChI: InChI=1S/C24H22ClF3N4O3/c1-23(2)12-31(13-23)19(33)11-32-20-15(4-3-7-29-20)9-16(22(32)35)21(34)30-10-14-5-6-18(25)17(8-14)24(26,27)28/h3-9H,10-13H2,1-2H3,(H,30,34)
Standard InChI Key: IMMHURWGZAQZIQ-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: 506.91 | Molecular Weight (Monoisotopic): 506.1333 | AlogP: 3.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.78 | CX Basic pKa: 2.20 | CX LogP: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.57 | Np Likeness Score: -1.52 |
| 1. (2016) Cytomegalovirus inhibitor compounds, |
Source(1):
