ID: ALA3971097
Chembl Id: CHEMBL3971097
PubChem CID: 89861588
Max Phase: Preclinical
Molecular Formula: C23H23ClN4O4
Molecular Weight: 454.91
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCc1ccc(Cl)cc1)c1cc2cccnc2n(CC(=O)N2CCCOCC2)c1=O
Standard InChI: InChI=1S/C23H23ClN4O4/c24-18-6-4-16(5-7-18)14-26-22(30)19-13-17-3-1-8-25-21(17)28(23(19)31)15-20(29)27-9-2-11-32-12-10-27/h1,3-8,13H,2,9-12,14-15H2,(H,26,30)
Standard InChI Key: NNFBLQLWKAADIX-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: 454.91 | Molecular Weight (Monoisotopic): 454.1408 | AlogP: 2.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.51 | CX Basic pKa: 2.20 | CX LogP: 1.13 | CX LogD: 1.13 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.64 | Np Likeness Score: -1.93 |
| 1. (2016) Cytomegalovirus inhibitor compounds, |
Source(1):
