| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670885
Max Phase: Preclinical
Molecular Formula: C32H42BrN5O6S
Molecular Weight: 704.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccccc1Br)NC(=O)OCc1ccncc1)S(=O)(=O)c1ccc(N)cc1
Standard InChI: InChI=1S/C32H42BrN5O6S/c1-23(2)20-38(45(42,43)28-12-10-26(34)11-13-28)27(21-39)8-5-6-16-36-31(40)30(19-25-7-3-4-9-29(25)33)37-32(41)44-22-24-14-17-35-18-15-24/h3-4,7,9-15,17-18,23,27,30,39H,5-6,8,16,19-22,34H2,1-2H3,(H,36,40)(H,37,41)/t27-,30-/m0/s1
Standard InChI Key: CMSGJOQRFPTYLP-FIBWVYCGSA-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: 704.69 | Molecular Weight (Monoisotopic): 703.2039 | AlogP: 4.26 | #Rotatable Bonds: 17 |
| Polar Surface Area: 163.95 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.89 | CX Basic pKa: 5.00 | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.12 | Np Likeness Score: -0.81 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):