| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670888
Max Phase: Preclinical
Molecular Formula: C36H48N4O5S
Molecular Weight: 648.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN(Sc1ccc2c(c1)CCO2)[C@H](CO)CCCCNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)N1CCOCC1
Standard InChI: InChI=1S/C36H48N4O5S/c1-26(2)24-40(46-31-13-14-34-29(22-31)15-19-45-34)30(25-41)11-5-6-16-37-35(42)33(38-36(43)39-17-20-44-21-18-39)23-28-10-7-9-27-8-3-4-12-32(27)28/h3-4,7-10,12-14,22,26,30,33,41H,5-6,11,15-21,23-25H2,1-2H3,(H,37,42)(H,38,43)/t30-,33+/m0/s1
Standard InChI Key: XELPPVGHMSPFPM-BZKUTMRRSA-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: 648.87 | Molecular Weight (Monoisotopic): 648.3345 | AlogP: 5.04 | #Rotatable Bonds: 15 |
| Polar Surface Area: 103.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.08 | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.16 | Np Likeness Score: -0.85 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):