ID: ALA3898714
Chembl Id: CHEMBL3898714
PubChem CID: 118135939
Max Phase: Preclinical
Molecular Formula: C27H29ClN6O4
Molecular Weight: 537.02
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(CC(C)(C)CO)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(-c3cn[nH]c3)nc21
Standard InChI: InChI=1S/C27H29ClN6O4/c1-27(2,16-35)15-33(3)23(36)14-34-24-18(6-9-22(32-24)19-12-30-31-13-19)10-21(26(34)38)25(37)29-11-17-4-7-20(28)8-5-17/h4-10,12-13,35H,11,14-16H2,1-3H3,(H,29,37)(H,30,31)
Standard InChI Key: WHBVAHKSXPNPCR-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: 537.02 | Molecular Weight (Monoisotopic): 536.1939 | AlogP: 2.85 | #Rotatable Bonds: 9 |
| Polar Surface Area: 133.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.23 | CX Basic pKa: 2.06 | CX LogP: 1.97 | CX LogD: 1.97 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.30 | Np Likeness Score: -1.57 |
| 1. (2016) Cytomegalovirus inhibitor compounds, |
Source(1):
