| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4099040
Max Phase: Preclinical
Molecular Formula: C20H17N3O4S
Molecular Weight: 395.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1NC(=O)c1cc(N)ccc1Sc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C20H17N3O4S/c1-27-18-5-3-2-4-17(18)22-20(24)16-12-13(21)6-11-19(16)28-15-9-7-14(8-10-15)23(25)26/h2-12H,21H2,1H3,(H,22,24)
Standard InChI Key: KIACDNQBVYYMEZ-UHFFFAOYSA-N
Associated Targets(Human)
H9 1832 Activities
Associated Targets(non-human)
Human immunodeficiency virus 1 70413 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: 395.44 | Molecular Weight (Monoisotopic): 395.0940 | AlogP: 4.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 107.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.72 | CX LogP: 4.21 | CX LogD: 4.21 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: -1.55 |
References
| 1. Zhou M, Luo RH, Hou XY, Wang RR, Yan GY, Chen H, Zhang RH, Shi JY, Zheng YT, Li R, Wei YQ.. (2017) Synthesis, biological evaluation and molecular docking study of N-(2-methoxyphenyl)-6-((4-nitrophenyl)sulfonyl)benzamide derivatives as potent HIV-1 Vif antagonists., 129 [PMID:28235704] [10.1016/j.ejmech.2017.01.010] |
Source
Source(1):