| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670892
Max Phase: Preclinical
Molecular Formula: C35H47N3O7S
Molecular Weight: 653.84
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)c1ccc2c(c1)CCO2)C(C1=CC=CCC1)c1ccccc1
Standard InChI: InChI=1S/C35H47N3O7S/c1-25(2)23-38(46(42,43)30-17-18-31-28(22-30)19-21-45-31)29(24-39)16-10-11-20-36-34(40)33(37-35(41)44-3)32(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-8,12-14,17-18,22,25,29,32-33,39H,9-11,15-16,19-21,23-24H2,1-3H3,(H,36,40)(H,37,41)/t29-,32?,33-/m0/s1
Standard InChI Key: GEBWRQWFWSRZAR-LNEYNTRISA-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: 653.84 | Molecular Weight (Monoisotopic): 653.3135 | AlogP: 4.70 | #Rotatable Bonds: 16 |
| Polar Surface Area: 134.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.35 | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.22 | Np Likeness Score: -0.48 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):