| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670866
Max Phase: Preclinical
Molecular Formula: C35H44N4O6S3
Molecular Weight: 712.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NS(=O)(=O)c1cccs1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
Standard InChI: InChI=1S/C35H44N4O6S3/c1-26(2)24-39(48(44,45)31-20-18-29(36)19-21-31)30(25-40)16-9-10-22-37-35(41)34(38-47(42,43)32-17-11-23-46-32)33(27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-8,11-15,17-21,23,26,30,33-34,38,40H,9-10,16,22,24-25,36H2,1-2H3,(H,37,41)/t30-,34-/m0/s1
Standard InChI Key: QVHFRBKUYIIOEZ-NHZFLZHXSA-N
Associated Targets(non-human)
HIV protease 47 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: 712.96 | Molecular Weight (Monoisotopic): 712.2423 | AlogP: 4.80 | #Rotatable Bonds: 18 |
| Polar Surface Area: 158.90 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.76 | CX Basic pKa: 2.43 | CX LogP: 5.03 | CX LogD: 5.01 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.09 | Np Likeness Score: -1.05 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):