| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3740537
Max Phase: Preclinical
Molecular Formula: C17H16ClF2N5O
Molecular Weight: 379.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)Cn1c(-c2c(F)cccc2F)c(Cl)nc(-n2nccn2)c1=O
Standard InChI: InChI=1S/C17H16ClF2N5O/c1-3-10(2)9-24-14(13-11(19)5-4-6-12(13)20)15(18)23-16(17(24)26)25-21-7-8-22-25/h4-8,10H,3,9H2,1-2H3/t10-/m0/s1
Standard InChI Key: BYSGTDFZCBKHPE-JTQLQIEISA-N
Associated Targets(non-human)
Parastagonospora nodorum 325 Activities
Puccinia triticina 278 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Botrytis cinerea 4183 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: 379.80 | Molecular Weight (Monoisotopic): 379.1011 | AlogP: 3.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -1.03 |
References
| 1. Taggi AE, Stevenson TM, Bereznak JF, Sharpe PL, Gutteridge S, Forman R, Bisaha JJ, Cordova D, Crompton M, Geist L, Kovacs P, Marshall E, Sheth R, Stavis C, Tseng CP.. (2016) Tubulin modulating antifungal and antiproliferative pyrazinone derivatives., 24 (3): [PMID:26386818] [10.1016/j.bmc.2015.08.038] |
Source
Source(1):