| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA591003
Max Phase: Preclinical
Molecular Formula: C25H25N3O4
Molecular Weight: 431.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N/N=C/c2ccc(C)cc2)cc1
Standard InChI: InChI=1S/C25H25N3O4/c1-17-3-5-19(6-4-17)16-26-28-25(31)23(15-18-7-11-21(29)12-8-18)27-24(30)20-9-13-22(32-2)14-10-20/h3-14,16,23,29H,15H2,1-2H3,(H,27,30)(H,28,31)/b26-16+/t23-/m0/s1
Standard InChI Key: GNPMKVQSWMGGLO-LRULAXNGSA-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: 431.49 | Molecular Weight (Monoisotopic): 431.1845 | AlogP: 3.20 | #Rotatable Bonds: 8 |
| Polar Surface Area: 100.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.50 | CX Basic pKa: 1.76 | CX LogP: 4.14 | CX LogD: 4.13 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -0.81 |
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):