ID: ALA2288505
Chembl Id: CHEMBL2288505
PubChem CID: 76313009
Max Phase: Preclinical
Molecular Formula: C16H18N6O8S
Molecular Weight: 454.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)CNC(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
Standard InChI: InChI=1S/C16H18N6O8S/c1-28-10-7-11(29-2)20-15(19-10)21-16(25)22-31(26,27)14-9(5-4-6-17-14)13(24)18-8-12(23)30-3/h4-7H,8H2,1-3H3,(H,18,24)(H2,19,20,21,22,25)
Standard InChI Key: GIUFHZKKKSBUOR-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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| Molecular Weight: 454.42 | Molecular Weight (Monoisotopic): 454.0907 | AlogP: -0.70 | #Rotatable Bonds: 8 |
| Polar Surface Area: 187.80 | Molecular Species: ACID | HBA: 11 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.98 | CX Basic pKa: 2.68 | CX LogP: 0.18 | CX LogD: -0.75 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -1.34 |
| 1. MURAI S, HAGA T, SAKASHITA N, NAKAMURA Y, HONDA C, HONZAWA S, KIMURA F, TSUJII Y, NISHIYAMA R. (1995) Synthesis and Herbicidal Activity of Sulfonylureas; SL-950 and Its Related Compounds, 20 (4): [10.1584/jpestics.20.453] |
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