ID: ALA3986555
Chembl Id: CHEMBL3986555
PubChem CID: 89861571
Max Phase: Preclinical
Molecular Formula: C27H26ClN5O4
Molecular Weight: 519.99
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(OCC4(C#N)CC4)cnc32)C1
Standard InChI: InChI=1S/C27H26ClN5O4/c1-17-12-32(13-17)23(34)14-33-24-19(8-21(11-30-24)37-16-27(15-29)6-7-27)9-22(26(33)36)25(35)31-10-18-2-4-20(28)5-3-18/h2-5,8-9,11,17H,6-7,10,12-14,16H2,1H3,(H,31,35)
Standard InChI Key: ASUSDYHTTYWALY-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: 519.99 | Molecular Weight (Monoisotopic): 519.1673 | AlogP: 3.14 | #Rotatable Bonds: 8 |
| Polar Surface Area: 117.32 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.22 | CX Basic pKa: 1.67 | CX LogP: 1.91 | CX LogD: 1.91 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.49 | Np Likeness Score: -1.29 |
| 1. (2016) Cytomegalovirus inhibitor compounds, |
Source(1):
