| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3928841
Max Phase: Preclinical
Molecular Formula: C40H40N4O5S3
Molecular Weight: 752.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN(C(CO)c1ccc(CNC(=O)C(NC(=O)c2ccccc2)C(c2ccccc2)c2ccccc2)s1)S(=O)(=O)c1ccc2ncsc2c1
Standard InChI: InChI=1S/C40H40N4O5S3/c1-27(2)24-44(52(48,49)32-19-20-33-36(22-32)50-26-42-33)34(25-45)35-21-18-31(51-35)23-41-40(47)38(43-39(46)30-16-10-5-11-17-30)37(28-12-6-3-7-13-28)29-14-8-4-9-15-29/h3-22,26-27,34,37-38,45H,23-25H2,1-2H3,(H,41,47)(H,43,46)
Standard InChI Key: VWLSBWHZQTWVGD-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: 752.98 | Molecular Weight (Monoisotopic): 752.2161 | AlogP: 6.99 | #Rotatable Bonds: 15 |
| Polar Surface Area: 128.70 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.36 | CX Basic pKa: 1.67 | CX LogP: 6.97 | CX LogD: 6.97 |
| Aromatic Rings: 6 | Heavy Atoms: 52 | QED Weighted: 0.10 | Np Likeness Score: -1.23 |
References
| 1. (2015) HIV protease inhibitors, |
Source
Source(1):