| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670894
Max Phase: Preclinical
Molecular Formula: C36H48N4O7S
Molecular Weight: 680.87
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)c1ccc2c(c1)N(C)CCO2)C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C36H48N4O7S/c1-26(2)24-40(48(44,45)30-18-19-32-31(23-30)39(3)21-22-47-32)29(25-41)17-11-12-20-37-35(42)34(38-36(43)46-4)33(27-13-7-5-8-14-27)28-15-9-6-10-16-28/h5-10,13-16,18-19,23,26,29,33-34,41H,11-12,17,20-22,24-25H2,1-4H3,(H,37,42)(H,38,43)/t29-,34+/m1/s1
Standard InChI Key: BYDBZIRULYRRKE-SJHOIFEDSA-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: 680.87 | Molecular Weight (Monoisotopic): 680.3244 | AlogP: 4.37 | #Rotatable Bonds: 16 |
| Polar Surface Area: 137.51 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.30 | CX Basic pKa: | CX LogP: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.19 | Np Likeness Score: -0.87 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):