| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4111079
Max Phase: Preclinical
Molecular Formula: C37H42ClF3N4O6S2
Molecular Weight: 795.35
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(N)c(Cl)c2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C37H42ClF3N4O6S2/c1-36(2,3)19-20-45(53(49,50)25-15-16-27(42)26(38)21-25)28(22-46)29-17-18-30(52-29)33(37(39,40)41)44-34(47)32(43-35(48)51-4)31(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,21,28,31-33,46H,19-20,22,42H2,1-4H3,(H,43,48)(H,44,47)/t28-,32+,33-/m1/s1
Standard InChI Key: DOQOPBMODRLWHR-ZSUPJWAMSA-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: 795.35 | Molecular Weight (Monoisotopic): 794.2186 | AlogP: 7.42 | #Rotatable Bonds: 14 |
| Polar Surface Area: 151.06 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.09 | CX Basic pKa: 1.04 | CX LogP: 7.05 | CX LogD: 7.05 |
| Aromatic Rings: 4 | Heavy Atoms: 53 | QED Weighted: 0.10 | Np Likeness Score: -0.76 |
References
| 1. (2015) HIV protease inhibitors, |
Source
Source(1):