| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274691
Max Phase: Preclinical
Molecular Formula: C28H25NO4
Molecular Weight: 439.51
Associated Items:
Representations
Canonical SMILES: O=C(Cc1cccc2ccccc12)O[C@H]1CNC[C@@H]1OC(=O)Cc1cccc2ccccc12
Standard InChI: InChI=1S/C28H25NO4/c30-27(15-21-11-5-9-19-7-1-3-13-23(19)21)32-25-17-29-18-26(25)33-28(31)16-22-12-6-10-20-8-2-4-14-24(20)22/h1-14,25-26,29H,15-18H2/t25-,26-/m0/s1
Standard InChI Key: ATWKPWWBTFNYMB-UIOOFZCWSA-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: 439.51 | Molecular Weight (Monoisotopic): 439.1784 | AlogP: 4.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.63 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.91 | CX LogP: 4.90 | CX LogD: 3.39 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -0.03 |
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):