| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670893
Max Phase: Preclinical
Molecular Formula: C38H50N4O7S
Molecular Weight: 706.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)N1CCOCC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc2c(c1)CCO2
Standard InChI: InChI=1S/C38H50N4O7S/c1-28(2)26-42(50(46,47)33-16-17-34-31(25-33)18-22-49-34)32(27-43)15-9-10-19-39-37(44)36(40-38(45)41-20-23-48-24-21-41)35(29-11-5-3-6-12-29)30-13-7-4-8-14-30/h3-8,11-14,16-17,25,28,32,35-36,43H,9-10,15,18-24,26-27H2,1-2H3,(H,39,44)(H,40,45)/t32-,36-/m0/s1
Standard InChI Key: RAPQUTBNTHTWJN-IKYOIFQTSA-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: 706.91 | Molecular Weight (Monoisotopic): 706.3400 | AlogP: 4.16 | #Rotatable Bonds: 16 |
| Polar Surface Area: 137.51 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 3 | Heavy Atoms: 50 | QED Weighted: 0.19 | Np Likeness Score: -0.99 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):