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ID: ALA2228794
Max Phase: Preclinical
Molecular Formula: C17H20N6OS
Molecular Weight: 356.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1nc(NCc2cc(-c3ccccc3)no2)nc(NC(C)C)n1
Standard InChI: InChI=1S/C17H20N6OS/c1-11(2)19-16-20-15(21-17(22-16)25-3)18-10-13-9-14(23-24-13)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3,(H2,18,19,20,21,22)
Standard InChI Key: NKPWQBIEGIZJLV-UHFFFAOYSA-N
Associated Targets(non-human)
Triticum aestivum 1582 Activities
Plutella xylostella 1838 Activities
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Heliothis virescens 272 Activities
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Aphididae 16 Activities
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Alternaria solani 773 Activities
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Pyrenophora teres 53 Activities
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Parastagonospora nodorum 325 Activities
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Puccinia triticina 278 Activities
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Blumeria graminis f. sp. tritici 444 Activities
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Plasmopara viticola 181 Activities
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Phytophthora infestans 820 Activities
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Uromyces viciae-fabae 41 Activities
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Fusarium graminearum 1554 Activities
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Pythium dissimile 81 Activities
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Echinochloa crus-galli 3685 Activities
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Brassica napus 1186 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: 356.46 | Molecular Weight (Monoisotopic): 356.1419 | AlogP: 3.68 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.76 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.16 | CX Basic pKa: 6.67 | CX LogP: 4.28 | CX LogD: 4.21 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -1.75 |
References
| 1. Zhao H, Liu Y, Cui Z, Beattie D, Gu Y, Wang Q.. (2011) Design, synthesis, and biological activities of arylmethylamine substituted chlorotriazine and methylthiotriazine compounds., 59 (21): [PMID:21970768] [10.1021/jf203383s] |
Source
Source(1):