Mrv1909 03242122542D          

 34 37  0  0  0  0            999 V2000
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   -5.3033   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 34  1  0  0  0  0
M  ISO  3   1   2   3   2   4   2
M  END
> <DATABASE_ID>
DB16650

> <DATABASE_NAME>
drugbank

> <SMILES>
[2H]C([2H])([2H])NC(=O)C1=C(NC2=CC=CC(C3=NN(C)C=N3)=C2OC)C=C(NC(=O)C2CC2)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)/i1D3

> <INCHI_KEY>
BZZKEPGENYLQSC-FIBGUPNXSA-N

> <FORMULA>
C20H22N8O3

> <MOLECULAR_WEIGHT>
425.467

> <EXACT_MASS>
425.200316838

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9182052046470557

> <JCHEM_AVERAGE_POLARIZABILITY>
44.48858709613729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-cyclopropaneamido-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-(2H3)methylpyridazine-3-carboxamide

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.104643705333333

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.026108844047421

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.085154744216512

> <JCHEM_PKA_STRONGEST_BASIC>
2.3782540222591178

> <JCHEM_POLAR_SURFACE_AREA>
135.95000000000002

> <JCHEM_REFRACTIVITY>
138.38119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}-N-(2H3)methylpyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16650

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Deucravacitinib

> <SYNONYMS>
Deucravacitinib

> <PRODUCTS>
Sotyktu

> <SALTS>
Deucravacitinib hydrochloride

$$$$