| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA590781
Max Phase: Preclinical
Molecular Formula: C19H19N5O4
Molecular Weight: 381.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N/N=C/c2ccco2)cc1
Standard InChI: InChI=1S/C19H19N5O4/c1-27-15-6-4-13(5-7-15)18(25)23-17(9-14-10-20-12-21-14)19(26)24-22-11-16-3-2-8-28-16/h2-8,10-12,17H,9H2,1H3,(H,20,21)(H,23,25)(H,24,26)/b22-11+/t17-/m0/s1
Standard InChI Key: SAROACGSHHCNNE-CBVHTYNASA-N
Associated Targets(non-human)
Simian immunodeficiency virus 338 Activities
Structural capsid protein 291 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 381.39 | Molecular Weight (Monoisotopic): 381.1437 | AlogP: 1.50 | #Rotatable Bonds: 8 |
| Polar Surface Area: 121.61 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 6.53 | CX LogP: 0.90 | CX LogD: 0.85 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.40 | Np Likeness Score: -1.17 |
References
| 1. Jin Y, Tan Z, He M, Tian B, Tang S, Hewlett I, Yang M.. (2010) SAR and molecular mechanism study of novel acylhydrazone compounds targeting HIV-1 CA., 18 (6): [PMID:20188575] [10.1016/j.bmc.2010.02.003] |
Source
Source(1):