| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3927784
Max Phase: Preclinical
Molecular Formula: C43H41N5O5S3
Molecular Weight: 804.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN(C(CO)c1ccc(CNC(=O)C(NC(=O)c2ccccc2)C(c2ccccc2)c2cccc3ccncc23)s1)S(=O)(=O)c1ccc2ncsc2c1
Standard InChI: InChI=1S/C43H41N5O5S3/c1-28(2)25-48(56(52,53)33-17-18-36-39(22-33)54-27-46-36)37(26-49)38-19-16-32(55-38)23-45-43(51)41(47-42(50)31-12-7-4-8-13-31)40(30-10-5-3-6-11-30)34-15-9-14-29-20-21-44-24-35(29)34/h3-22,24,27-28,37,40-41,49H,23,25-26H2,1-2H3,(H,45,51)(H,47,50)
Standard InChI Key: YNDKLUUBFZMMAE-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: 804.03 | Molecular Weight (Monoisotopic): 803.2270 | AlogP: 7.53 | #Rotatable Bonds: 15 |
| Polar Surface Area: 141.59 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.33 | CX Basic pKa: 4.93 | CX LogP: 6.74 | CX LogD: 6.74 |
| Aromatic Rings: 7 | Heavy Atoms: 56 | QED Weighted: 0.10 | Np Likeness Score: -1.24 |
References
| 1. (2015) HIV protease inhibitors, |
Source
Source(1):