| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3951988
Max Phase: Preclinical
Molecular Formula: C43H42N6O5S3
Molecular Weight: 819.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN(C(CO)c1ccc(CNC(=O)C(NC(=O)c2ccccc2)C(c2ccccc2)c2c[nH]nc2-c2ccccc2)s1)S(=O)(=O)c1ccc2ncsc2c1
Standard InChI: InChI=1S/C43H42N6O5S3/c1-28(2)25-49(57(53,54)33-19-20-35-38(22-33)55-27-45-35)36(26-50)37-21-18-32(56-37)23-44-43(52)41(47-42(51)31-16-10-5-11-17-31)39(29-12-6-3-7-13-29)34-24-46-48-40(34)30-14-8-4-9-15-30/h3-22,24,27-28,36,39,41,50H,23,25-26H2,1-2H3,(H,44,52)(H,46,48)(H,47,51)
Standard InChI Key: MOXNNCYNWQYCJD-UHFFFAOYSA-N
Associated Targets(non-human)
Gag-Pol polyprotein 363 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: 819.05 | Molecular Weight (Monoisotopic): 818.2379 | AlogP: 7.38 | #Rotatable Bonds: 16 |
| Polar Surface Area: 157.38 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.32 | CX Basic pKa: 2.45 | CX LogP: 7.31 | CX LogD: 7.31 |
| Aromatic Rings: 7 | Heavy Atoms: 57 | QED Weighted: 0.08 | Np Likeness Score: -1.34 |
References
| 1. (2015) HIV protease inhibitors, |
Source
Source(1):