ID: ALA2269801
Chembl Id: CHEMBL2269801
PubChem CID: 76312401
Max Phase: Preclinical
Molecular Formula: C13H10ClF3N2O2S
Molecular Weight: 350.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)/N=c1/scc(Cl)n1-c1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C13H10ClF3N2O2S/c1-2-21-12(20)18-11-19(10(14)7-22-11)9-5-3-4-8(6-9)13(15,16)17/h3-7H,2H2,1H3/b18-11+
Standard InChI Key: VAHNNKCPWVHJPX-WOJGMQOQSA-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: 350.75 | Molecular Weight (Monoisotopic): 350.0104 | AlogP: 4.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -1.94 |
| 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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