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ID: ALA2286178
Max Phase: Preclinical
Molecular Formula: C22H21ClN2O4
Molecular Weight: 412.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccccc2Cl)nn1C
Standard InChI: InChI=1S/C22H21ClN2O4/c1-25-21(12-20(24-25)17-10-6-7-11-19(17)23)29-13-15-8-4-5-9-16(15)18(14-27-2)22(26)28-3/h4-12,14H,13H2,1-3H3/b18-14+
Standard InChI Key: ULLOBXYKIBQRNU-NBVRZTHBSA-N
Associated Targets(non-human)
Blumeria graminis f. sp. tritici 444 Activities
Pseudoperonospora cubensis 1623 Activities
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Botrytis cinerea 4183 Activities
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Pyricularia oryzae 1832 Activities
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Tetranychus cinnabarinus 1124 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: 412.87 | Molecular Weight (Monoisotopic): 412.1190 | AlogP: 4.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 62.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.04 | CX LogP: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.33 | Np Likeness Score: -0.56 |
References
| 1. Li M, Liu CL, Li L, Yang H, Li ZN, Zhang H, Li ZM.. (2010) Design, synthesis and biological activities of new strobilurin derivatives containing substituted pyrazoles., 66 (1): [PMID:19760633] [10.1002/ps.1837] |
Source
Source(1):