| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670878
Max Phase: Preclinical
Molecular Formula: C33H41BrN4O7S
Molecular Weight: 717.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](Cc1ccccc1Br)NC(=O)c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1
Standard InChI: InChI=1S/C33H41BrN4O7S/c1-22(2)19-38(46(42,43)27-13-11-25(35)12-14-27)26(20-39)8-5-6-16-36-33(41)29(17-23-7-3-4-9-28(23)34)37-32(40)24-10-15-30-31(18-24)45-21-44-30/h3-4,7,9-15,18,22,26,29,39H,5-6,8,16-17,19-21,35H2,1-2H3,(H,36,41)(H,37,40)/t26-,29+/m0/s1
Standard InChI Key: CSYIPXNMQBOKOI-LITSAYRRSA-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: 717.68 | Molecular Weight (Monoisotopic): 716.1879 | AlogP: 4.10 | #Rotatable Bonds: 16 |
| Polar Surface Area: 160.29 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.43 | CX LogP: 4.22 | CX LogD: 4.22 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.13 | Np Likeness Score: -0.74 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):