ID: ALA3986909
Chembl Id: CHEMBL3986909
PubChem CID: 89861704
Max Phase: Preclinical
Molecular Formula: C26H25ClFN7O3
Molecular Weight: 537.98
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cnc(-c2cc3cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n(CC(=O)N4CC(C)(F)C4)c3nc2N)c1
Standard InChI: InChI=1S/C26H25ClFN7O3/c1-26(28)12-34(13-26)21(36)11-35-23-16(7-18(22(29)32-23)20-10-33(2)14-31-20)8-19(25(35)38)24(37)30-9-15-3-5-17(27)6-4-15/h3-8,10,14H,9,11-13H2,1-2H3,(H2,29,32)(H,30,37)
Standard InChI Key: VAWPSJAGFVFWFE-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: 537.98 | Molecular Weight (Monoisotopic): 537.1691 | AlogP: 2.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 128.14 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.49 | CX Basic pKa: 5.44 | CX LogP: 1.56 | CX LogD: 1.56 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.39 | Np Likeness Score: -1.21 |
| 1. (2016) Cytomegalovirus inhibitor compounds, |
Source(1):
