ID: ALA3978441
Chembl Id: CHEMBL3978441
PubChem CID: 118135933
Max Phase: Preclinical
Molecular Formula: C27H32ClN5O4
Molecular Weight: 526.04
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(CC(C)(C)CO)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(NC3CC3)nc21
Standard InChI: InChI=1S/C27H32ClN5O4/c1-27(2,16-34)15-32(3)23(35)14-33-24-18(6-11-22(31-24)30-20-9-10-20)12-21(26(33)37)25(36)29-13-17-4-7-19(28)8-5-17/h4-8,11-12,20,34H,9-10,13-16H2,1-3H3,(H,29,36)(H,30,31)
Standard InChI Key: AVKWDUQKWIRMPM-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: 526.04 | Molecular Weight (Monoisotopic): 525.2143 | AlogP: 3.03 | #Rotatable Bonds: 10 |
| Polar Surface Area: 116.56 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.45 | CX Basic pKa: 3.63 | CX LogP: 2.16 | CX LogD: 2.16 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.37 | Np Likeness Score: -1.34 |
| 1. (2016) Cytomegalovirus inhibitor compounds, |
Source(1):
