ID: ALA3970124
Chembl Id: CHEMBL3970124
PubChem CID: 89861756
Max Phase: Preclinical
Molecular Formula: C23H24ClN5O4
Molecular Weight: 469.93
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)N3CC(C)(O)C3)c2n1
Standard InChI: InChI=1S/C23H24ClN5O4/c1-23(33)12-28(13-23)19(30)11-29-20-15(5-8-18(25-2)27-20)9-17(22(29)32)21(31)26-10-14-3-6-16(24)7-4-14/h3-9,33H,10-13H2,1-2H3,(H,25,27)(H,26,31)
Standard InChI Key: CXHCXGDRAZHOIA-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: 469.93 | Molecular Weight (Monoisotopic): 469.1517 | AlogP: 1.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.56 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.45 | CX Basic pKa: 3.70 | CX LogP: 0.83 | CX LogD: 0.83 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.50 | Np Likeness Score: -1.13 |
| 1. (2016) Cytomegalovirus inhibitor compounds, |
Source(1):
