| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670890
Max Phase: Preclinical
Molecular Formula: C32H45BrN4O7S
Molecular Weight: 709.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccccc1Br)NC(=O)N1CCOCC1)S(=O)(=O)c1ccc2c(c1)CCO2
Standard InChI: InChI=1S/C32H45BrN4O7S/c1-23(2)21-37(45(41,42)27-10-11-30-25(19-27)12-16-44-30)26(22-38)8-5-6-13-34-31(39)29(20-24-7-3-4-9-28(24)33)35-32(40)36-14-17-43-18-15-36/h3-4,7,9-11,19,23,26,29,38H,5-6,8,12-18,20-22H2,1-2H3,(H,34,39)(H,35,40)/t26-,29-/m0/s1
Standard InChI Key: GUWKDCYJUXVTEE-WNJJXGMVSA-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: 709.70 | Molecular Weight (Monoisotopic): 708.2192 | AlogP: 3.33 | #Rotatable Bonds: 15 |
| Polar Surface Area: 137.51 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.24 | Np Likeness Score: -1.17 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):