| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA591960
Max Phase: Preclinical
Molecular Formula: C21H25N3O4
Molecular Weight: 383.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)[C@H](NC(=O)c1ccc(OC)cc1)C(=O)N/N=C/c1ccc(O)cc1
Standard InChI: InChI=1S/C21H25N3O4/c1-4-14(2)19(23-20(26)16-7-11-18(28-3)12-8-16)21(27)24-22-13-15-5-9-17(25)10-6-15/h5-14,19,25H,4H2,1-3H3,(H,23,26)(H,24,27)/b22-13+/t14?,19-/m0/s1
Standard InChI Key: GLJZMTINBAVPQD-RUBOLYEESA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 383.45 | Molecular Weight (Monoisotopic): 383.1845 | AlogP: 2.70 | #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: 9.11 | CX Basic pKa: 1.75 | CX LogP: 3.30 | CX LogD: 3.29 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -0.82 |
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):