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ID: ALA2228789
Max Phase: Preclinical
Molecular Formula: C12H14Cl2N6
Molecular Weight: 313.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Nc1nc(Cl)nc(NCc2ccc(Cl)nc2)n1
Standard InChI: InChI=1S/C12H14Cl2N6/c1-7(2)17-12-19-10(14)18-11(20-12)16-6-8-3-4-9(13)15-5-8/h3-5,7H,6H2,1-2H3,(H2,16,17,18,19,20)
Standard InChI Key: PWSHWERTQOCDRK-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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Zymoseptoria tritici 367 Activities
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Botrytis cinerea 4183 Activities
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Fusarium graminearum 1554 Activities
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Pythium dissimile 81 Activities
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Digitaria sanguinalis 1594 Activities
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Stellaria media 151 Activities
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Lolium perenne 157 Activities
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Amaranthus retroflexus 1838 Activities
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Poa annua 183 Activities
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Arabidopsis thaliana 307 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
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Properties
| Molecular Weight: 313.19 | Molecular Weight (Monoisotopic): 312.0657 | AlogP: 3.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.76 | CX Basic pKa: 4.15 | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: -1.38 |
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):