| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670877
Max Phase: Preclinical
Molecular Formula: C31H40BrN5O5S
Molecular Weight: 674.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](Cc1ccccc1Br)NC(=O)c1cccnc1)S(=O)(=O)c1ccc(N)cc1
Standard InChI: InChI=1S/C31H40BrN5O5S/c1-22(2)20-37(43(41,42)27-14-12-25(33)13-15-27)26(21-38)10-5-6-17-35-31(40)29(18-23-8-3-4-11-28(23)32)36-30(39)24-9-7-16-34-19-24/h3-4,7-9,11-16,19,22,26,29,38H,5-6,10,17-18,20-21,33H2,1-2H3,(H,35,40)(H,36,39)/t26-,29+/m0/s1
Standard InChI Key: VJPQMQXQFZDKBK-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: 674.66 | Molecular Weight (Monoisotopic): 673.1934 | AlogP: 3.76 | #Rotatable Bonds: 16 |
| Polar Surface Area: 154.72 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.81 | CX Basic pKa: 3.64 | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.13 | Np Likeness Score: -0.94 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):