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ID: ALA1770193
Max Phase: Preclinical
Molecular Formula: C17H18N2O4
Molecular Weight: 314.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCOc1ccc(CON(C)C(=O)c2ccc[nH]2)cc1OC
Standard InChI: InChI=1S/C17H18N2O4/c1-4-10-22-15-8-7-13(11-16(15)21-3)12-23-19(2)17(20)14-6-5-9-18-14/h1,5-9,11,18H,10,12H2,2-3H3
Standard InChI Key: CMEQHRZNWWVJQO-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: 314.34 | Molecular Weight (Monoisotopic): 314.1267 | AlogP: 2.24 | #Rotatable Bonds: 7 |
| Polar Surface Area: 63.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.06 | CX LogD: 2.06 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: -0.87 |
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):