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ID: ALA1770194
Max Phase: Preclinical
Molecular Formula: C18H20N2O4
Molecular Weight: 328.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCOc1ccc(CON(C)C(=O)c2cccn2C)cc1OC
Standard InChI: InChI=1S/C18H20N2O4/c1-5-11-23-16-9-8-14(12-17(16)22-4)13-24-20(3)18(21)15-7-6-10-19(15)2/h1,6-10,12H,11,13H2,2-4H3
Standard InChI Key: UZVMQYHHPOYVRW-UHFFFAOYSA-N
Associated Targets(non-human)
Mycosphaerella arachidis 441 Activities
Alternaria solani 773 Activities
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Fusarium 166 Activities
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Fusarium graminearum 1554 Activities
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Physalospora piricola 50 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: 328.37 | Molecular Weight (Monoisotopic): 328.1423 | AlogP: 2.25 | #Rotatable Bonds: 7 |
| Polar Surface Area: 52.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -1.14 |
References
| 1. Wang MZ, Xu H, Liu TW, Feng Q, Yu SJ, Wang SH, Li ZM.. (2011) Design, synthesis and antifungal activities of novel pyrrole alkaloid analogs., 46 (5): [PMID:21356570] [10.1016/j.ejmech.2011.01.031] |
Source
Source(1):