| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA592890
Max Phase: Preclinical
Molecular Formula: C21H21N5O3
Molecular Weight: 391.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N/N=C/c2ccccc2)cc1
Standard InChI: InChI=1S/C21H21N5O3/c1-29-18-9-7-16(8-10-18)20(27)25-19(11-17-13-22-14-23-17)21(28)26-24-12-15-5-3-2-4-6-15/h2-10,12-14,19H,11H2,1H3,(H,22,23)(H,25,27)(H,26,28)/b24-12+/t19-/m0/s1
Standard InChI Key: WNHZDTLNANKVCV-OGBFJMLUSA-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: 391.43 | Molecular Weight (Monoisotopic): 391.1644 | AlogP: 1.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 108.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.65 | CX Basic pKa: 6.53 | CX LogP: 1.84 | CX LogD: 1.79 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: -1.01 |
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):