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ID: ALA2228792
Max Phase: Preclinical
Molecular Formula: C14H18FN5S
Molecular Weight: 307.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1nc(NCc2ccc(F)cc2)nc(NC(C)C)n1
Standard InChI: InChI=1S/C14H18FN5S/c1-9(2)17-13-18-12(19-14(20-13)21-3)16-8-10-4-6-11(15)7-5-10/h4-7,9H,8H2,1-3H3,(H2,16,17,18,19,20)
Standard InChI Key: DHWQHAVKYPNKBX-UHFFFAOYSA-N
Associated Targets(non-human)
Plutella xylostella 1838 Activities
Heliothis virescens 272 Activities
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Aphididae 16 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 307.40 | Molecular Weight (Monoisotopic): 307.1267 | AlogP: 3.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.93 | CX Basic pKa: 6.70 | CX LogP: 4.11 | CX LogD: 4.03 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -1.69 |
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):