| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280692
Max Phase: Preclinical
Molecular Formula: C30H31N3O5S
Molecular Weight: 545.66
Associated Items:
Representations
Canonical SMILES: O=C(Cc1cccc2ccccc12)Nc1ccccc1CN1C[C@H](O)[C@@H](O)CN(Cc2ccccc2)S1(=O)=O
Standard InChI: InChI=1S/C30H31N3O5S/c34-28-20-32(18-22-9-2-1-3-10-22)39(37,38)33(21-29(28)35)19-25-12-5-7-16-27(25)31-30(36)17-24-14-8-13-23-11-4-6-15-26(23)24/h1-16,28-29,34-35H,17-21H2,(H,31,36)/t28-,29-/m0/s1
Standard InChI Key: GVQWSXXQNUQERH-VMPREFPWSA-N
Associated Targets(non-human)
Human immunodeficiency virus type 1 protease 9113 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 545.66 | Molecular Weight (Monoisotopic): 545.1984 | AlogP: 3.31 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.17 | CX Basic pKa: | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.33 | Np Likeness Score: -0.84 |
References
| 1. Ghosh AK, Osswald HL, Prato G.. (2016) Recent Progress in the Development of HIV-1 Protease Inhibitors for the Treatment of HIV/AIDS., 59 (11): [PMID:26799988] [10.1021/acs.jmedchem.5b01697] |
Source
Source(1):