| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670889
Max Phase: Preclinical
Molecular Formula: C36H48N4O6S
Molecular Weight: 664.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN(Sc1ccc2c(c1)OCCO2)[C@H](CO)CCCCNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)N1CCOCC1
Standard InChI: InChI=1S/C36H48N4O6S/c1-26(2)24-40(47-30-13-14-33-34(23-30)46-21-20-45-33)29(25-41)11-5-6-15-37-35(42)32(38-36(43)39-16-18-44-19-17-39)22-28-10-7-9-27-8-3-4-12-31(27)28/h3-4,7-10,12-14,23,26,29,32,41H,5-6,11,15-22,24-25H2,1-2H3,(H,37,42)(H,38,43)/t29-,32+/m0/s1
Standard InChI Key: LRLCMJNSYGOBJY-BHDXBOSCSA-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: 664.87 | Molecular Weight (Monoisotopic): 664.3295 | AlogP: 4.88 | #Rotatable Bonds: 15 |
| Polar Surface Area: 112.60 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.84 | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 3 | Heavy Atoms: 47 | QED Weighted: 0.16 | Np Likeness Score: -0.88 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):