| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670896
Max Phase: Preclinical
Molecular Formula: C32H42ClN5O5S
Molecular Weight: 644.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ncccc1C(=O)N[C@@H](Cc1ccccc1Cl)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
Standard InChI: InChI=1S/C32H42ClN5O5S/c1-22(2)20-38(44(42,43)27-15-13-25(34)14-16-27)26(21-39)10-6-7-17-36-32(41)30(19-24-9-4-5-12-29(24)33)37-31(40)28-11-8-18-35-23(28)3/h4-5,8-9,11-16,18,22,26,30,39H,6-7,10,17,19-21,34H2,1-3H3,(H,36,41)(H,37,40)/t26-,30-/m0/s1
Standard InChI Key: VWFCGPDCZUBCER-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: 644.24 | Molecular Weight (Monoisotopic): 643.2595 | AlogP: 3.96 | #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: | CX Basic pKa: 4.56 | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.14 | Np Likeness Score: -1.05 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):