ID: ALA2289759
Chembl Id: CHEMBL2289759
PubChem CID: 15477152
Max Phase: Preclinical
Molecular Formula: C13H11Cl2N5O4S
Molecular Weight: 404.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cnc(OC)n2nc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc12
Standard InChI: InChI=1S/C13H11Cl2N5O4S/c1-23-9-6-16-13(24-2)20-11(9)17-12(18-20)19-25(21,22)10-5-7(14)3-4-8(10)15/h3-6H,1-2H3,(H,18,19)
Standard InChI Key: HHGYGSZRHUBDTM-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 |
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| Molecular Weight: 404.24 | Molecular Weight (Monoisotopic): 402.9909 | AlogP: 2.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.71 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.62 | CX Basic pKa: | CX LogP: 2.71 | CX LogD: 2.09 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.82 |
| 1. Johnson TC, Martin TP, Mann RK, Pobanz MA.. (2009) Penoxsulam--structure-activity relationships of triazolopyrimidine sulfonamides., 17 (12): [PMID:19464188] [10.1016/j.bmc.2009.02.010] |
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