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ID: ALA2269017
Max Phase: Preclinical
Molecular Formula: C10H11ClN4O2S
Molecular Weight: 286.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)nc(NCc2cnc(Cl)s2)n1
Standard InChI: InChI=1S/C10H11ClN4O2S/c1-16-7-3-8(17-2)15-10(14-7)13-5-6-4-12-9(11)18-6/h3-4H,5H2,1-2H3,(H,13,14,15)
Standard InChI Key: SVXPSUJMGHUOHV-UHFFFAOYSA-N
Associated Targets(non-human)
Thanatephorus cucumeris 609 Activities
Sclerotinia sclerotiorum 877 Activities
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Ceratobasidium cereale 139 Activities
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Rhizoctonia solani 2251 Activities
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Phytophthora infestans 820 Activities
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Macrophoma 17 Activities
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Fusarium fujikuroi 210 Activities
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Fusarium graminearum 1554 Activities
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Mycosphaerella arachidis 441 Activities
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Bipolaris maydis 114 Activities
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Botrytis cinerea 4183 Activities
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Alternaria solani 773 Activities
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Alternaria mali 94 Activities
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Alternaria kikuchiana 71 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: 286.74 | Molecular Weight (Monoisotopic): 286.0291 | AlogP: 2.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.64 | CX Basic pKa: 5.44 | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.91 | Np Likeness Score: -1.60 |
References
| 1. Sun L, Wu J, Zhang L, Luo M, Sun D.. (2011) Synthesis and Antifungal Activities of Some Novel Pyrimidine Derivatives, 16 (7): [10.3390/molecules16075618] |
Source
Source(1):