| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA591961
Max Phase: Preclinical
Molecular Formula: C19H23N3O4
Molecular Weight: 357.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)[C@H](NC(=O)c1ccc(OC)cc1)C(=O)N/N=C/c1ccco1
Standard InChI: InChI=1S/C19H23N3O4/c1-4-13(2)17(19(24)22-20-12-16-6-5-11-26-16)21-18(23)14-7-9-15(25-3)10-8-14/h5-13,17H,4H2,1-3H3,(H,21,23)(H,22,24)/b20-12+/t13?,17-/m0/s1
Standard InChI Key: MOZZECUZFGFCHZ-UXLUINOCSA-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: 357.41 | Molecular Weight (Monoisotopic): 357.1689 | AlogP: 2.58 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.59 | CX Basic pKa: | CX LogP: 2.66 | CX LogD: 2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.56 | Np Likeness Score: -1.27 |
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):