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FLUMORPH
ID: ALA2269013
Max Phase: Preclinical
Molecular Formula: C21H22FNO4
Molecular Weight: 371.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C(=C\C(=O)N2CCOCC2)c2ccc(F)cc2)cc1OC
Standard InChI: InChI=1S/C21H22FNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14-
Standard InChI Key: BKBSMMUEEAWFRX-JXAWBTAJSA-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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Empoasca fabae 22 Activities
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Myzus persicae 1112 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: 371.41 | Molecular Weight (Monoisotopic): 371.1533 | AlogP: 3.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 48.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: -0.82 |
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] |
| 2. Liu CL, Li L, Li ZM.. (2004) Design, synthesis, and biological activity of novel 4-(3,4-dimethoxyphenyl)-2-methylthiazole-5-carboxylic acid derivatives., 12 (11): [PMID:15142542] [10.1016/j.bmc.2004.03.050] |
Source
Source(1):