| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA590780
Max Phase: Preclinical
Molecular Formula: C21H21N5O4
Molecular Weight: 407.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N/N=C/c2ccc(O)cc2)cc1
Standard InChI: InChI=1S/C21H21N5O4/c1-30-18-8-4-15(5-9-18)20(28)25-19(10-16-12-22-13-23-16)21(29)26-24-11-14-2-6-17(27)7-3-14/h2-9,11-13,19,27H,10H2,1H3,(H,22,23)(H,25,28)(H,26,29)/b24-11+/t19-/m0/s1
Standard InChI Key: FWNPWYOEYSIHDL-AZCDICLMSA-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: 407.43 | Molecular Weight (Monoisotopic): 407.1594 | AlogP: 1.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 128.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.11 | CX Basic pKa: 6.53 | CX LogP: 1.53 | CX LogD: 1.47 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: -0.76 |
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):