ID: ALA2270011
Chembl Id: CHEMBL2270011
PubChem CID: 76323258
Max Phase: Preclinical
Molecular Formula: C12H11F3N2S
Molecular Weight: 272.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/N=c1/sc(C)cn1-c1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C12H11F3N2S/c1-8-7-17(11(16-2)18-8)10-5-3-4-9(6-10)12(13,14)15/h3-7H,1-2H3/b16-11+
Standard InChI Key: JGCNBXGHODZNFT-LFIBNONCSA-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: 272.30 | Molecular Weight (Monoisotopic): 272.0595 | AlogP: 3.40 | #Rotatable Bonds: 1 |
| Polar Surface Area: 17.29 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.16 | CX LogP: 3.80 | CX LogD: 3.60 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: -1.86 |
| 1. Sanemitsu Y, Kawamura S, Satoh J, Katayama T, Hashimoto S. (2006) Synthesis and herbicidal activity of 2-acylimino-3-phenyl-1,3-thiazolines—A new family of bleaching herbicides—, 31 (3): [10.1584/jpestics.31.305] |
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