Metabolite Deucravacitinib M11 metabolite
- Name
- Deucravacitinib M11 metabolite
- Description
- Not Available
- Structure
Structure for Deucravacitinib M11 metabolite
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 440.46
Monoisotopic: 440.188954712 - Chemical Formula
- C20H22N8O4
- InChI Key
- WLDDAWBHQGZKDJ-KBMKNGFXSA-N
- InChI
- InChI=1S/C20H22N8O4/c1-28-9-21-18(27-28)12-4-3-5-13(17(12)32-2)23-14-8-15(24-19(30)11-6-7-11)25-26-16(14)20(31)22-10-29/h3-5,8-9,11,29H,6-7,10H2,1-2H3,(H,22,31)(H2,23,24,25,30)/i10D2
- IUPAC Name
- 6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide
- SMILES
- [2H]C([2H])(O)NC(=O)C1=C(NC2=CC=CC(C3=NN(C)C=N3)=C2OC)C=C(NC(=O)C2CC2)N=N1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 128942718
- Predicted Properties
Property Value Source Water Solubility 0.237 mg/mL ALOGPS logP 1.34 ALOGPS logP 1.67 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 11.08 Chemaxon pKa (Strongest Basic) 2.35 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 156.18 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 139.48 m3·mol-1 Chemaxon Polarizability 45.65 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon