ID: ALA2287970
Chembl Id: CHEMBL2287970
PubChem CID: 76323846
Max Phase: Preclinical
Molecular Formula: C20H17F3N2O2
Molecular Weight: 374.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)C(=O)OC(c1cnccc1C(F)(F)F)c1cccc2ccccc12
Standard InChI: InChI=1S/C20H17F3N2O2/c1-25(2)19(26)27-18(16-12-24-11-10-17(16)20(21,22)23)15-9-5-7-13-6-3-4-8-14(13)15/h3-12,18H,1-2H3
Standard InChI Key: INABRMVVKWVYMD-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 374.36 | Molecular Weight (Monoisotopic): 374.1242 | AlogP: 5.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.38 | CX LogP: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -0.91 |
| 1. Nakayama H, Koyanagi T, Kikugawa H, Sano M, Ohno K, Fushikida K, Uenishi J. (2012) Synthesis of novel aryl(4-substituted pyridin-3-yl)methyl carbamates and their herbicidal activity, 37 (1): [10.1584/jpestics.D11-022] |
| 2. Nakayama H, Koyanagi T, Kikugawa H, Sano M, Ohno K, Fushikida K, Uenishi J. (2012) Synthesis of novel aryl(4-substituted pyridin-3-yl)methyl carbamates and their herbicidal activity, 37 (1): [10.1584/jpestics.D11-022] |
| 3. Nakayama H, Koyanagi T, Kikugawa H, Sano M, Ohno K, Fushikida K, Uenishi J. (2012) Synthesis of novel aryl(4-substituted pyridin-3-yl)methyl carbamates and their herbicidal activity, 37 (1): [10.1584/jpestics.D11-022] |
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