| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670873
Max Phase: Preclinical
Molecular Formula: C34H48N6O6S
Molecular Weight: 668.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN(C(CCCCNC(=O)[C@H](CC1=C2C=CC=CC2CC=C1)NC(=O)N1CCOCC1)C(N)=O)S(=O)(=O)c1ccc(N)cc1
Standard InChI: InChI=1S/C34H48N6O6S/c1-24(2)23-40(47(44,45)28-15-13-27(35)14-16-28)31(32(36)41)12-5-6-17-37-33(42)30(38-34(43)39-18-20-46-21-19-39)22-26-10-7-9-25-8-3-4-11-29(25)26/h3-4,7-8,10-11,13-16,24-25,30-31H,5-6,9,12,17-23,35H2,1-2H3,(H2,36,41)(H,37,42)(H,38,43)/t25?,30-,31?/m0/s1
Standard InChI Key: APYXBOBBAAJAOP-POUISYMWSA-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: 668.86 | Molecular Weight (Monoisotopic): 668.3356 | AlogP: 2.86 | #Rotatable Bonds: 15 |
| Polar Surface Area: 177.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 2.40 | CX LogP: 1.32 | CX LogD: 1.32 |
| Aromatic Rings: 1 | Heavy Atoms: 47 | QED Weighted: 0.16 | Np Likeness Score: -0.50 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):