| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271231
Max Phase: Preclinical
Molecular Formula: C34H41N5O7S
Molecular Weight: 663.80
Associated Items:
Representations
Canonical SMILES: CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)COc1cccc2ccccc12
Standard InChI: InChI=1S/C34H41N5O7S/c1-34(2,3)38-32(44)26-19-47-20-39(26)33(45)30(42)24(16-21-10-5-4-6-11-21)37-31(43)25(17-28(35)40)36-29(41)18-46-27-15-9-13-22-12-7-8-14-23(22)27/h4-15,24-26,30,42H,16-20H2,1-3H3,(H2,35,40)(H,36,41)(H,37,43)(H,38,44)/t24-,25-,26-,30-/m0/s1
Standard InChI Key: ORRZZPYNUKXKAG-OKUYAMHMSA-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: 663.80 | Molecular Weight (Monoisotopic): 663.2727 | AlogP: 1.48 | #Rotatable Bonds: 13 |
| Polar Surface Area: 180.16 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.94 | CX Basic pKa: | CX LogP: 0.85 | CX LogD: 0.85 |
| Aromatic Rings: 3 | Heavy Atoms: 47 | QED Weighted: 0.18 | Np Likeness Score: -0.40 |
References
| 1. Kashif Khan R, Meanwell NA, Hager HH.. (2022) Pseudoprolines as stereoelectronically tunable proline isosteres., 75 [PMID:36096342] [10.1016/j.bmcl.2022.128983] |
Source
Source(1):