| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670871
Max Phase: Preclinical
Molecular Formula: C35H41N5O6S
Molecular Weight: 659.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(Cc1cccnc1)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C35H41N5O6S/c1-46-35(43)39-33(32(27-12-4-2-5-13-27)28-14-6-3-7-15-28)34(42)38-22-9-8-16-30(25-41)40(24-26-11-10-21-37-23-26)47(44,45)31-19-17-29(36)18-20-31/h2-7,10-15,17-21,23,30,32-33,41H,8-9,16,22,24-25,36H2,1H3,(H,38,42)(H,39,43)/t30-,33-/m0/s1
Standard InChI Key: HFUXRPBSYXZPSJ-DITALETJSA-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: 659.81 | Molecular Weight (Monoisotopic): 659.2778 | AlogP: 4.06 | #Rotatable Bonds: 16 |
| Polar Surface Area: 163.95 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.30 | CX Basic pKa: 4.81 | CX LogP: 3.36 | CX LogD: 3.35 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.10 | Np Likeness Score: -0.78 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):