ID: ALA3983250
Chembl Id: CHEMBL3983250
PubChem CID: 89861650
Max Phase: Preclinical
Molecular Formula: C26H23ClF2N6O3
Molecular Weight: 540.96
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cc(-c2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)N2CC(F)(CF)C2)cn1
Standard InChI: InChI=1S/C26H23ClF2N6O3/c1-33-11-19(10-32-33)18-6-17-7-21(24(37)31-8-16-2-4-20(27)5-3-16)25(38)35(23(17)30-9-18)12-22(36)34-14-26(29,13-28)15-34/h2-7,9-11H,8,12-15H2,1H3,(H,31,37)
Standard InChI Key: IXIISSGSFTYCOV-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: 540.96 | Molecular Weight (Monoisotopic): 540.1488 | AlogP: 2.90 | #Rotatable Bonds: 7 |
| Polar Surface Area: 102.12 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.37 | CX Basic pKa: 2.00 | CX LogP: 1.58 | CX LogD: 1.58 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.39 | Np Likeness Score: -1.71 |
| 1. (2016) Cytomegalovirus inhibitor compounds, |
Source(1):
