| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272445
Max Phase: Preclinical
Molecular Formula: C30H30BrN3O5S
Molecular Weight: 624.56
Associated Items:
Representations
Canonical SMILES: O=C(Cc1cccc2ccccc12)Nc1ccccc1CN1C[C@H](O)[C@@H](O)CN(Cc2ccccc2Br)S1(=O)=O
Standard InChI: InChI=1S/C30H30BrN3O5S/c31-26-14-5-2-9-23(26)17-33-19-28(35)29(36)20-34(40(33,38)39)18-24-10-3-6-15-27(24)32-30(37)16-22-12-7-11-21-8-1-4-13-25(21)22/h1-15,28-29,35-36H,16-20H2,(H,32,37)/t28-,29-/m0/s1
Standard InChI Key: FQPNLMNCKGAUBA-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: 624.56 | Molecular Weight (Monoisotopic): 623.1090 | AlogP: 4.07 | #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: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.29 | Np Likeness Score: -0.89 |
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):