ID: ALA2287754
Chembl Id: CHEMBL2287754
PubChem CID: 76309249
Max Phase: Preclinical
Molecular Formula: C19H13Cl2F3N2O
Molecular Weight: 413.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-c2cccc(C(F)(F)F)c2)c(OCc2c(Cl)cccc2Cl)nn1
Standard InChI: InChI=1S/C19H13Cl2F3N2O/c1-11-8-14(12-4-2-5-13(9-12)19(22,23)24)18(26-25-11)27-10-15-16(20)6-3-7-17(15)21/h2-9H,10H2,1H3
Standard InChI Key: INQOEOXFAYZTPM-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: 413.23 | Molecular Weight (Monoisotopic): 412.0357 | AlogP: 6.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 35.01 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.83 | CX LogP: 5.80 | CX LogD: 5.80 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.31 |
| 1. Xu H, Zhu YQ, Zou XM, Liu B, Wang Y, Hu FZ, Yang HZ.. (2012) Synthesis and herbicidal activities of novel 3-(substituted benzyloxy or phenoxy)-6-methyl-4-(3-trifluoromethylphenyl)pyridazine derivatives., 68 (2): [PMID:22076665] [10.1002/ps.2257] |
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