| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4226437
Max Phase: Preclinical
Molecular Formula: C18H18N4O2
Molecular Weight: 262.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O.N=C(N)c1ccc(-c2nc(-c3ccccc3)c[nH]2)cc1
Standard InChI: InChI=1S/C16H14N4.C2H4O2/c17-15(18)12-6-8-13(9-7-12)16-19-10-14(20-16)11-4-2-1-3-5-11;1-2(3)4/h1-10H,(H3,17,18)(H,19,20);1H3,(H,3,4)
Standard InChI Key: JHLSHPQGVWUTMD-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: 262.32 | Molecular Weight (Monoisotopic): 262.1218 | AlogP: 3.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.55 | Molecular Species: BASE | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.00 | CX Basic pKa: 11.19 | CX LogP: 2.73 | CX LogD: 0.43 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.50 | Np Likeness Score: -0.56 |
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):