| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA590535
Max Phase: Preclinical
Molecular Formula: C19H21N3O5
Molecular Weight: 371.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)N[C@H](C(=O)N/N=C/c2ccc(O)cc2)C(C)O)cc1
Standard InChI: InChI=1S/C19H21N3O5/c1-12(23)17(21-18(25)14-5-9-16(27-2)10-6-14)19(26)22-20-11-13-3-7-15(24)8-4-13/h3-12,17,23-24H,1-2H3,(H,21,25)(H,22,26)/b20-11+/t12?,17-/m0/s1
Standard InChI Key: AGKVTQAGPUSVKK-PKWDYALTSA-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 371.39 | Molecular Weight (Monoisotopic): 371.1481 | AlogP: 1.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 120.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.11 | CX Basic pKa: 1.56 | CX LogP: 1.34 | CX LogD: 1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: -0.67 |
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):