| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA592889
Max Phase: Preclinical
Molecular Formula: C22H21N3O5
Molecular Weight: 407.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N/N=C/c2ccco2)cc1
Standard InChI: InChI=1S/C22H21N3O5/c1-29-18-10-6-16(7-11-18)21(27)24-20(13-15-4-8-17(26)9-5-15)22(28)25-23-14-19-3-2-12-30-19/h2-12,14,20,26H,13H2,1H3,(H,24,27)(H,25,28)/b23-14+/t20-/m0/s1
Standard InChI Key: MCUIASZROUUACL-BTVXTAIASA-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): 407.1481 | AlogP: 2.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 113.16 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.50 | CX Basic pKa: | CX LogP: 2.68 | CX LogD: 2.68 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.39 | Np Likeness Score: -0.90 |
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):