ID: ALA2251512
Chembl Id: CHEMBL2251512
PubChem CID: 76311891
Max Phase: Preclinical
Molecular Formula: C15H18N2O5S
Molecular Weight: 338.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)nc(C)n2O)c1C
Standard InChI: InChI=1S/C15H18N2O5S/c1-8-11(6-7-12(15(8)22-4)23(5,20)21)14(18)13-9(2)16-10(3)17(13)19/h6-7,19H,1-5H3
Standard InChI Key: NINXKJKOATWEGR-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: 338.39 | Molecular Weight (Monoisotopic): 338.0936 | AlogP: 1.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.14 | CX Basic pKa: 3.89 | CX LogP: 0.01 | CX LogD: 0.01 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -0.77 |
| 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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