ID: ALA2269868
Chembl Id: CHEMBL2269868
Cas Number: 403640-27-7
PubChem CID: 11500973
Max Phase: Preclinical
Molecular Formula: C17H17F2NO2S
Molecular Weight: 337.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccsc1C1=NOC(C)(COCc2c(F)cccc2F)C1
Standard InChI: InChI=1S/C17H17F2NO2S/c1-11-6-7-23-16(11)15-8-17(2,22-20-15)10-21-9-12-13(18)4-3-5-14(12)19/h3-7H,8-10H2,1-2H3
Standard InChI Key: OPEJGICLTMWFNQ-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: 337.39 | Molecular Weight (Monoisotopic): 337.0948 | AlogP: 4.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 30.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.25 | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.81 | Np Likeness Score: -0.75 |
| 1. Hwang IT, Kim HR, Jeon DJ, Hong KS, Song JH, Cho KY.. (2005) 5-(2,6-difluorobenzyl)oxymethyl-5-methyl-3-(3-methylthiophen-2-yl)- 1,2-isoxazoline as a useful rice herbicide., 53 (22): [PMID:16248565] [10.1021/jf051284f] |
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