ID: ALA3926155
Chembl Id: CHEMBL3926155
PubChem CID: 89861850
Max Phase: Preclinical
Molecular Formula: C26H26ClN7O4
Molecular Weight: 535.99
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cc(-c2cc3cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n(CC(=O)N4CC(C)(O)C4)c3nc2N)cn1
Standard InChI: InChI=1S/C26H26ClN7O4/c1-26(38)13-33(14-26)21(35)12-34-23-16(7-19(22(28)31-23)17-10-30-32(2)11-17)8-20(25(34)37)24(36)29-9-15-3-5-18(27)6-4-15/h3-8,10-11,38H,9,12-14H2,1-2H3,(H2,28,31)(H,29,36)
Standard InChI Key: DFGIPIJKGBAKNA-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: 535.99 | Molecular Weight (Monoisotopic): 535.1735 | AlogP: 1.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 148.37 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.42 | CX Basic pKa: 4.35 | CX LogP: 0.61 | CX LogD: 0.61 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.34 | Np Likeness Score: -1.36 |
| 1. (2016) Cytomegalovirus inhibitor compounds, |
Source(1):
