| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3639697
Max Phase: Preclinical
Molecular Formula: C36H44N4O6S
Molecular Weight: 660.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)N[C@H](C(=O)NCCCC[C@H](CO)N(CC(C)C)S(=O)(=O)c1cccc2cccnc12)C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C36H44N4O6S/c1-26(2)24-40(47(44,45)31-21-12-18-29-19-13-23-37-33(29)31)30(25-41)20-10-11-22-38-35(42)34(39-36(43)46-3)32(27-14-6-4-7-15-27)28-16-8-5-9-17-28/h4-9,12-19,21,23,26,30,32,34,41H,10-11,20,22,24-25H2,1-3H3,(H,38,42)(H,39,43)/t30-,34+/m1/s1
Standard InChI Key: CLIXBIHFQNOBIT-HKFHRXRESA-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: 660.84 | Molecular Weight (Monoisotopic): 660.2982 | AlogP: 5.09 | #Rotatable Bonds: 16 |
| Polar Surface Area: 137.93 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.30 | CX Basic pKa: 0.47 | CX LogP: 5.08 | CX LogD: 5.08 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.14 | Np Likeness Score: -0.81 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):