| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4227197
Max Phase: Preclinical
Molecular Formula: C18H15NOS
Molecular Weight: 293.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cccc(-c2ccc(-c3ccccc3)s2)c1
Standard InChI: InChI=1S/C18H15NOS/c1-13(20)19-16-9-5-8-15(12-16)18-11-10-17(21-18)14-6-3-2-4-7-14/h2-12H,1H3,(H,19,20)
Standard InChI Key: WSISOLKXKJZFLX-UHFFFAOYSA-N
Associated Targets(Human)
Quinone reductase 2 885 Activities
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 293.39 | Molecular Weight (Monoisotopic): 293.0874 | AlogP: 5.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -1.15 |
References
| 1. Alnabulsi S, Hussein B, Santina E, Alsalahat I, Kadirvel M, Magwaza RN, Bryce RA, Schwalbe CH, Baldwin AG, Russo I, Stratford IJ, Freeman S.. (2018) Evaluation of analogues of furan-amidines as inhibitors of NQO2., 28 (8): [PMID:29567345] [10.1016/j.bmcl.2018.03.025] |
Source
Source(1):