| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670868
Max Phase: Preclinical
Molecular Formula: C38H50N6O5S
Molecular Weight: 702.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)NCC1=CCCN=C1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
Standard InChI: InChI=1S/C38H50N6O5S/c1-28(2)26-44(50(48,49)34-20-18-32(39)19-21-34)33(27-45)17-9-10-23-41-37(46)36(43-38(47)42-25-29-12-11-22-40-24-29)35(30-13-5-3-6-14-30)31-15-7-4-8-16-31/h3-8,12-16,18-21,24,28,33,35-36,45H,9-11,17,22-23,25-27,39H2,1-2H3,(H,41,46)(H2,42,43,47)/t33-,36-/m0/s1
Standard InChI Key: YEPBPHCYBDHOBY-JUKUECOXSA-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: 702.92 | Molecular Weight (Monoisotopic): 702.3563 | AlogP: 4.46 | #Rotatable Bonds: 18 |
| Polar Surface Area: 166.22 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 6.82 | CX LogP: 3.52 | CX LogD: 3.42 |
| Aromatic Rings: 3 | Heavy Atoms: 50 | QED Weighted: 0.10 | Np Likeness Score: -0.52 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):