| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3943252
Max Phase: Preclinical
Molecular Formula: C37H38N6O5S3
Molecular Weight: 742.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN(C(CO)c1ccc(CNC(=O)C(NC(=O)c2ccccc2)C(c2ccccc2)c2cnc[nH]2)s1)S(=O)(=O)c1ccc2ncsc2c1
Standard InChI: InChI=1S/C37H38N6O5S3/c1-24(2)20-43(51(47,48)28-14-15-29-33(17-28)49-23-41-29)31(21-44)32-16-13-27(50-32)18-39-37(46)35(42-36(45)26-11-7-4-8-12-26)34(30-19-38-22-40-30)25-9-5-3-6-10-25/h3-17,19,22-24,31,34-35,44H,18,20-21H2,1-2H3,(H,38,40)(H,39,46)(H,42,45)
Standard InChI Key: FNEFTGPEOPTWML-UHFFFAOYSA-N
Associated Targets(non-human)
Gag-Pol polyprotein 363 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 742.95 | Molecular Weight (Monoisotopic): 742.2066 | AlogP: 5.71 | #Rotatable Bonds: 15 |
| Polar Surface Area: 157.38 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.61 | CX Basic pKa: 6.67 | CX LogP: 4.66 | CX LogD: 4.60 |
| Aromatic Rings: 6 | Heavy Atoms: 51 | QED Weighted: 0.11 | Np Likeness Score: -1.31 |
References
| 1. (2015) HIV protease inhibitors, |
Source
Source(1):