| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4110021
Max Phase: Preclinical
Molecular Formula: C36H40F3N7O6S2
Molecular Weight: 787.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)N[C@H](C(=O)N[C@H](c1ccc([C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c2cn3ncnc3cn2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C36H40F3N7O6S2/c1-35(2,3)17-18-46(54(50,51)29-20-45-28(19-40-29)41-22-42-45)25(21-47)26-15-16-27(53-26)32(36(37,38)39)44-33(48)31(43-34(49)52-4)30(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,19-20,22,25,30-32,47H,17-18,21H2,1-4H3,(H,43,49)(H,44,48)/t25-,31+,32-/m1/s1
Standard InChI Key: RSSSNAYKFSNUGD-JHIPEVQNSA-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: 787.89 | Molecular Weight (Monoisotopic): 787.2434 | AlogP: 5.62 | #Rotatable Bonds: 14 |
| Polar Surface Area: 168.12 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.97 | CX Basic pKa: | CX LogP: 5.84 | CX LogD: 5.84 |
| Aromatic Rings: 5 | Heavy Atoms: 54 | QED Weighted: 0.13 | Np Likeness Score: -0.79 |
References
| 1. (2015) HIV protease inhibitors, |
Source
Source(1):