| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA560600
Max Phase: Preclinical
Molecular Formula: C20H19NOS
Molecular Weight: 321.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(Sc2ccccc2C)c2cccnc2)cc1
Standard InChI: InChI=1S/C20H19NOS/c1-15-6-3-4-8-19(15)23-20(17-7-5-13-21-14-17)16-9-11-18(22-2)12-10-16/h3-14,20H,1-2H3
Standard InChI Key: PMJSBVQQYXXWGS-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
Associated Targets(non-human)
Histidine-rich protein 528 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmodium yoelii 6656 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: 321.45 | Molecular Weight (Monoisotopic): 321.1187 | AlogP: 5.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 22.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.79 | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -1.08 |
References
| 1. Kumar S, Das SK, Dey S, Maity P, Guha M, Choubey V, Panda G, Bandyopadhyay U.. (2008) Antiplasmodial activity of [(aryl)arylsulfanylmethyl]Pyridine., 52 (2): [PMID:18025110] [10.1128/aac.00898-07] |
Source
Source(1):