ID: ALA2271083
Chembl Id: CHEMBL2271083
PubChem CID: 14421849
Max Phase: Preclinical
Molecular Formula: C16H18N6O5S2
Molecular Weight: 438.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCSc1nc2ccccn2c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
Standard InChI: InChI=1S/C16H18N6O5S2/c1-4-28-13-14(22-8-6-5-7-10(22)17-13)29(24,25)21-16(23)20-15-18-11(26-2)9-12(19-15)27-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23)
Standard InChI Key: FTRMZALBLAUNBT-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: 438.49 | Molecular Weight (Monoisotopic): 438.0780 | AlogP: 1.76 | #Rotatable Bonds: 7 |
| Polar Surface Area: 136.81 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.05 | CX Basic pKa: 2.73 | CX LogP: 2.46 | CX LogD: 1.53 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -1.77 |
| 1. ITOH S, OHTA K, YAMAWAKI T, ISHIDA Y. (2001) Synthesis and Herbicidal Activity of Sulfonylurea Compounds with Imidazo [1, 2-a] pyridine Moiety, 26 (2): [10.1584/jpestics.26.162] |
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