ID: ALA2251845
Chembl Id: CHEMBL2251845
Cas Number: 372137-35-4
PubChem CID: 11571392
Max Phase: Preclinical
Molecular Formula: C17H17ClF4N4O5S
Molecular Weight: 500.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)N(C)S(=O)(=O)NC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
Standard InChI: InChI=1S/C17H17ClF4N4O5S/c1-8(2)25(4)32(30,31)23-15(28)9-5-12(11(19)6-10(9)18)26-14(27)7-13(17(20,21)22)24(3)16(26)29/h5-8H,1-4H3,(H,23,28)
Standard InChI Key: GNHDVXLWBQYPJE-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: 500.86 | Molecular Weight (Monoisotopic): 500.0544 | AlogP: 1.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.48 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.10 | CX Basic pKa: | CX LogP: 1.90 | CX LogD: 0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.63 | Np Likeness Score: -1.48 |
| 1. Robinson DE, McNaughton K, Sikkema PH.. (2012) Tolerance of tomato, pepper and potato to pre-emergence applications of saflufenacil, 42 [10.1016/j.cropro.2012.06.010] |
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