| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4110544
Max Phase: Preclinical
Molecular Formula: C37H41F3N6O6S2
Molecular Weight: 786.90
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)c2ccc3ncnn3c2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C37H41F3N6O6S2/c1-36(2,3)19-20-46(54(50,51)26-15-18-30-41-23-42-45(30)21-26)27(22-47)28-16-17-29(53-28)33(37(38,39)40)44-34(48)32(43-35(49)52-4)31(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,21,23,27,31-33,47H,19-20,22H2,1-4H3,(H,43,49)(H,44,48)/t27-,32+,33-/m1/s1
Standard InChI Key: ULEBKKOAEDJETM-UKOABYEESA-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: 786.90 | Molecular Weight (Monoisotopic): 786.2481 | AlogP: 6.23 | #Rotatable Bonds: 14 |
| Polar Surface Area: 155.23 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.02 | CX Basic pKa: 1.84 | CX LogP: 6.47 | CX LogD: 6.47 |
| Aromatic Rings: 5 | Heavy Atoms: 54 | QED Weighted: 0.12 | Np Likeness Score: -0.90 |
References
| 1. (2015) HIV protease inhibitors, |
Source
Source(1):