ID: ALA3940579
Chembl Id: CHEMBL3940579
PubChem CID: 89861703
Max Phase: Preclinical
Molecular Formula: C28H29ClN6O5
Molecular Weight: 565.03
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1c(-c2cnn(C)c2)cnc2c1cc(C(=O)NCc1ccc(Cl)cc1)c(=O)n2CC(=O)N1CCC(CO)C1
Standard InChI: InChI=1S/C28H29ClN6O5/c1-33-14-19(11-32-33)23-12-30-26-21(25(23)40-2)9-22(27(38)31-10-17-3-5-20(29)6-4-17)28(39)35(26)15-24(37)34-8-7-18(13-34)16-36/h3-6,9,11-12,14,18,36H,7-8,10,13,15-16H2,1-2H3,(H,31,38)
Standard InChI Key: UIVCEJAUMQQCDY-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: 565.03 | Molecular Weight (Monoisotopic): 564.1888 | AlogP: 2.23 | #Rotatable Bonds: 8 |
| Polar Surface Area: 131.58 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.47 | CX Basic pKa: 4.30 | CX LogP: 0.58 | CX LogD: 0.58 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.34 | Np Likeness Score: -1.58 |
| 1. (2016) Cytomegalovirus inhibitor compounds, |
Source(1):
