ID: ALA3931554
Chembl Id: CHEMBL3931554
PubChem CID: 89861582
Max Phase: Preclinical
Molecular Formula: C30H32ClN7O4
Molecular Weight: 590.08
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cc(-c2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)N3CC(C)(C)C3)c2N2CC(O)C2)cn1
Standard InChI: InChI=1S/C30H32ClN7O4/c1-30(2)16-37(17-30)25(40)15-38-27-22(8-23(29(38)42)28(41)33-9-18-4-6-20(31)7-5-18)26(36-13-21(39)14-36)24(11-32-27)19-10-34-35(3)12-19/h4-8,10-12,21,39H,9,13-17H2,1-3H3,(H,33,41)
Standard InChI Key: VSQCTGLXTXAVIK-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: 590.08 | Molecular Weight (Monoisotopic): 589.2204 | AlogP: 2.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 125.59 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.49 | CX Basic pKa: 5.33 | CX LogP: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.34 | Np Likeness Score: -1.32 |
| 1. (2016) Cytomegalovirus inhibitor compounds, |
Source(1):
