ID: ALA3902833
Chembl Id: CHEMBL3902833
PubChem CID: 89861574
Max Phase: Preclinical
Molecular Formula: C27H26ClFN6O4
Molecular Weight: 552.99
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(CNC(=O)c2cc3cc(-c4cn(C)cn4)cnc3n(CC(=O)N3CC(C)(F)C3)c2=O)ccc1Cl
Standard InChI: InChI=1S/C27H26ClFN6O4/c1-27(29)13-34(14-27)23(36)12-35-24-17(7-18(10-30-24)21-11-33(2)15-32-21)8-19(26(35)38)25(37)31-9-16-4-5-20(28)22(6-16)39-3/h4-8,10-11,15H,9,12-14H2,1-3H3,(H,31,37)
Standard InChI Key: AJQMPZJMJZMTMR-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: 552.99 | Molecular Weight (Monoisotopic): 552.1688 | AlogP: 2.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 111.35 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.39 | CX Basic pKa: 5.48 | CX LogP: 1.64 | CX LogD: 1.63 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.38 | Np Likeness Score: -1.33 |
| 1. (2016) Cytomegalovirus inhibitor compounds, |
Source(1):
