| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4115572
Max Phase: Preclinical
Molecular Formula: C41H46F3N5O6S2
Molecular Weight: 825.98
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)c2ccc(-c3cnn(C)c3)cc2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C41H46F3N5O6S2/c1-40(2,3)22-23-49(57(53,54)31-18-16-27(17-19-31)30-24-45-48(4)25-30)32(26-50)33-20-21-34(56-33)37(41(42,43)44)47-38(51)36(46-39(52)55-5)35(28-12-8-6-9-13-28)29-14-10-7-11-15-29/h6-21,24-25,32,35-37,50H,22-23,26H2,1-5H3,(H,46,52)(H,47,51)/t32-,36+,37-/m1/s1
Standard InChI Key: XYQGUCOYZUEROE-ICRIZVNTSA-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: 825.98 | Molecular Weight (Monoisotopic): 825.2842 | AlogP: 7.59 | #Rotatable Bonds: 15 |
| Polar Surface Area: 142.86 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.08 | CX Basic pKa: 1.82 | CX LogP: 7.35 | CX LogD: 7.35 |
| Aromatic Rings: 5 | Heavy Atoms: 57 | QED Weighted: 0.10 | Np Likeness Score: -0.93 |
References
| 1. (2015) HIV protease inhibitors, |
Source
Source(1):