| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670869
Max Phase: Preclinical
Molecular Formula: C38H48N6O5S
Molecular Weight: 700.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)NCc1ccncc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
Standard InChI: InChI=1S/C38H48N6O5S/c1-28(2)26-44(50(48,49)34-18-16-32(39)17-19-34)33(27-45)15-9-10-22-41-37(46)36(43-38(47)42-25-29-20-23-40-24-21-29)35(30-11-5-3-6-12-30)31-13-7-4-8-14-31/h3-8,11-14,16-21,23-24,28,33,35-36,45H,9-10,15,22,25-27,39H2,1-2H3,(H,41,46)(H2,42,43,47)/t33-,36-/m0/s1
Standard InChI Key: KZSJFXFIAICJBV-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: 700.91 | Molecular Weight (Monoisotopic): 700.3407 | AlogP: 4.66 | #Rotatable Bonds: 18 |
| Polar Surface Area: 166.75 | 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: 5.02 | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 4 | Heavy Atoms: 50 | QED Weighted: 0.07 | Np Likeness Score: -0.86 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):