| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA533304
Max Phase: Preclinical
Molecular Formula: C14H9ClF3N3O3
Molecular Weight: 359.69
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): TCMDC-123511 | TCMDC-123511
Synonyms from Alternative Forms(2):
Canonical SMILES: O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)c(C(F)(F)F)c1
Standard InChI: InChI=1S/C14H9ClF3N3O3/c15-12-5-4-9(7-11(12)14(16,17)18)20-13(22)19-8-2-1-3-10(6-8)21(23)24/h1-7H,(H2,19,20,22)
Standard InChI Key: PMJUYFSFXWILEO-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 (196354 Activities)
SLC2A1 Tchem Glucose transporter (14755 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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ht1 Hexose transporter 1 (14071 Activities)
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LmGT2 Glucose transporter (14035 Activities)
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guaB Inosine-5'-monophosphate dehydrogenase (11 Activities)
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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 |
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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: 359.69 | Molecular Weight (Monoisotopic): 359.0285 | AlogP: 4.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.07 | CX Basic pKa: | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: -2.03 |
References
| 1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF.. (2010) Thousands of chemical starting points for antimalarial lead identification., 465 (7296): [PMID:20485427] [10.1038/nature09107] |
| 2. St. Jude Leishmania screening dataset., [10.6019/CHEMBL3433997] |
| 3. Juvale K, Shaik A, Kirubakaran S.. (2019) Inhibitors of inosine 5'-monophosphate dehydrogenase as emerging new generation antimicrobial agents., 10 (8): [PMID:31534651] [10.1039/C9MD00179D] |
Source
Source(3):