| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670886
Max Phase: Preclinical
Molecular Formula: C33H43BrN4O6S
Molecular Weight: 703.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1Br)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
Standard InChI: InChI=1S/C33H43BrN4O6S/c1-22(2)20-38(45(43,44)27-16-14-25(35)15-17-27)26(21-39)10-6-7-18-36-33(42)30(19-24-9-4-5-12-29(24)34)37-32(41)28-11-8-13-31(40)23(28)3/h4-5,8-9,11-17,22,26,30,39-40H,6-7,10,18-21,35H2,1-3H3,(H,36,42)(H,37,41)/t26-,30-/m0/s1
Standard InChI Key: UQTDKGUGJHBYOQ-YZNIXAGQSA-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: 703.70 | Molecular Weight (Monoisotopic): 702.2087 | AlogP: 4.38 | #Rotatable Bonds: 16 |
| Polar Surface Area: 162.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.28 | CX Basic pKa: 2.43 | CX LogP: 4.81 | CX LogD: 4.80 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.11 | Np Likeness Score: -0.71 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):