| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA591962
Max Phase: Preclinical
Molecular Formula: C19H20ClN3O4
Molecular Weight: 389.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)N[C@H](C(=O)N/N=C/c2ccc(Cl)cc2)C(C)O)cc1
Standard InChI: InChI=1S/C19H20ClN3O4/c1-12(24)17(22-18(25)14-5-9-16(27-2)10-6-14)19(26)23-21-11-13-3-7-15(20)8-4-13/h3-12,17,24H,1-2H3,(H,22,25)(H,23,26)/b21-11+/t12?,17-/m0/s1
Standard InChI Key: TTXRXRZXODGFGT-LKEMEUEPSA-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: 389.84 | Molecular Weight (Monoisotopic): 389.1142 | AlogP: 1.98 | #Rotatable Bonds: 7 |
| 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: 11.53 | CX Basic pKa: 1.21 | CX LogP: 2.24 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.07 |
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):