| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA602748
Max Phase: Preclinical
Molecular Formula: C22H23N5O3
Molecular Weight: 405.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N/N=C/c2ccc(C)cc2)cc1
Standard InChI: InChI=1S/C22H23N5O3/c1-15-3-5-16(6-4-15)12-25-27-22(29)20(11-18-13-23-14-24-18)26-21(28)17-7-9-19(30-2)10-8-17/h3-10,12-14,20H,11H2,1-2H3,(H,23,24)(H,26,28)(H,27,29)/b25-12+/t20-/m0/s1
Standard InChI Key: UEZDHUPGPQTDFE-GRMYTIJRSA-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: 405.46 | Molecular Weight (Monoisotopic): 405.1801 | AlogP: 2.22 | #Rotatable Bonds: 8 |
| Polar Surface Area: 108.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.65 | CX Basic pKa: 6.53 | CX LogP: 2.35 | CX LogD: 2.30 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.39 | Np Likeness Score: -1.06 |
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):