ID: ALA2251444
Chembl Id: CHEMBL2251444
PubChem CID: 76315435
Max Phase: Preclinical
Molecular Formula: C16H19ClN2O6S
Molecular Weight: 402.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2c(C)[n+]([O-])c(C)n2O)c1Cl
Standard InChI: InChI=1S/C16H19ClN2O6S/c1-5-25-16-12(26(23,24)6-2)8-7-11(13(16)17)15(20)14-9(3)18(21)10(4)19(14)22/h7-8,22H,5-6H2,1-4H3
Standard InChI Key: GGWVCNFBTHDSCO-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: 402.86 | Molecular Weight (Monoisotopic): 402.0652 | AlogP: 2.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 112.54 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.47 | CX Basic pKa: ┄ | CX LogP: 0.19 | CX LogD: 0.19 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.34 | Np Likeness Score: -0.83 |
| 1. Witschel M.. (2009) Design, synthesis and herbicidal activity of new iron chelating motifs for HPPD-inhibitors., 17 (12): [PMID:19028100] [10.1016/j.bmc.2008.11.006] |
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