| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2288283
Max Phase: Preclinical
Molecular Formula: C11H14N4
Molecular Weight: 202.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)nc(-n2nc(C)cc2C)n1
Standard InChI: InChI=1S/C11H14N4/c1-7-5-8(2)13-11(12-7)15-10(4)6-9(3)14-15/h5-6H,1-4H3
Standard InChI Key: HZNGLSIEGWQEIB-UHFFFAOYSA-N
Associated Targets(non-human)
Pyricularia oryzae 1832 Activities
Nakataea oryzae 97 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 202.26 | Molecular Weight (Monoisotopic): 202.1218 | AlogP: 1.90 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.34 | CX LogP: 1.41 | CX LogD: 1.41 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.71 | Np Likeness Score: -2.35 |
References
| 1. KONISHI K, KURAGANO T. (1990) Fungicidal Activity of Pyrazolylpyrimidines, 15 (1): [10.1584/jpestics.15.13] |
| 2. Poirier, Marion, Pujol-Gimenez, Jonai, Manatschal, Cristina, Buhlmann, Sven, Embaby, Ahmed, Javor, Sacha, Hediger, Matthias A., Reymond, Jean-Louis. (2020) Pyrazolyl-pyrimidones inhibit the function of human solute carrier protein SLC11A2 (hDMT1) by metal chelation, 11 (9): [PMID:33479694] [10.1039/d0md00085j] |
Source
Source(1):