ID: ALA3945217
Chembl Id: CHEMBL3945217
PubChem CID: 89861671
Max Phase: Preclinical
Molecular Formula: C28H29ClN6O3
Molecular Weight: 533.03
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc(-c2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)N2CC(C)(C)C2)cn1C
Standard InChI: InChI=1S/C28H29ClN6O3/c1-17-32-23(13-33(17)4)20-9-19-10-22(26(37)31-11-18-5-7-21(29)8-6-18)27(38)35(25(19)30-12-20)14-24(36)34-15-28(2,3)16-34/h5-10,12-13H,11,14-16H2,1-4H3,(H,31,37)
Standard InChI Key: SFDGADRGLHOQLP-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: 533.03 | Molecular Weight (Monoisotopic): 532.1990 | AlogP: 3.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.12 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.45 | CX Basic pKa: 6.07 | CX LogP: 2.41 | CX LogD: 2.39 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.41 | Np Likeness Score: -1.44 |
| 1. (2016) Cytomegalovirus inhibitor compounds, |
Source(1):
