| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4225974
Max Phase: Preclinical
Molecular Formula: C19H18N2O2S
Molecular Weight: 278.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccccc3)s2)cc1
Standard InChI: InChI=1S/C17H14N2S.C2H4O2/c18-17(19)14-8-6-13(7-9-14)16-11-10-15(20-16)12-4-2-1-3-5-12;1-2(3)4/h1-11H,(H3,18,19);1H3,(H,3,4)
Standard InChI Key: RHHBQRWNJKCMKX-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 |
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Properties
| Molecular Weight: 278.38 | Molecular Weight (Monoisotopic): 278.0878 | AlogP: 4.37 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.87 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.25 | CX LogP: 3.96 | CX LogD: 1.56 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.54 | Np Likeness Score: -0.35 |
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):