Mrv1909 03262102402D          

 30 34  0  0  1  0            999 V2000
   -4.1987    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618    1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560    1.2271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014    2.1911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7953    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    1.2612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7953    0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014    0.3361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2471    0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    1.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    1.2612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    0.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -0.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -0.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521   -0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -1.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -1.5964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265   -0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389   -0.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.5468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -0.1677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806   -0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407   -1.6358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552   -2.1911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696   -1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002   -0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0235    0.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
  9  4  1  1  0  0  0
  7 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 13 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  2  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 14 19  1  0  0  0  0
  1 30  3  0  0  0  0
M  END
> <DATABASE_ID>
DB16660

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(NC2=NC(N[C@H]3C[C@@H]4CC[C@H](C3)N4CCC#N)=C3C=CC=NC3=C2)=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N8/c1-14-10-21(29-28-14)26-20-13-19-18(4-2-8-24-19)22(27-20)25-15-11-16-5-6-17(12-15)30(16)9-3-7-23/h2,4,8,10,13,15-17H,3,5-6,9,11-12H2,1H3,(H3,25,26,27,28,29)/t15-,16-,17+

> <INCHI_KEY>
DADAEARVGOQWHV-OSYLJGHBSA-N

> <FORMULA>
C22H26N8

> <MOLECULAR_WEIGHT>
402.506

> <EXACT_MASS>
402.228042869

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6688945458304791

> <JCHEM_AVERAGE_POLARIZABILITY>
44.79227513070789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R,3S,5S)-3-({7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl}amino)-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
2.438132497

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.491111179236764

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.246390789215404

> <JCHEM_PKA_STRONGEST_BASIC>
7.298469939446914

> <JCHEM_POLAR_SURFACE_AREA>
105.54999999999998

> <JCHEM_REFRACTIVITY>
118.37580000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,3R,5S)-3-({7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl}amino)-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16660

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Izencitinib

> <SYNONYMS>
3-((1r,3s,5s)-3-((7-((5-methyl-1h-pyrazol-3-yl)amino)-1,6-naphthyridin-5-yl)amino)-8-azabicyclo(3.2.1)octan-8-yl)propanenitrile; 8-azabicyclo(3.2.1)octane-8-propanenitrile, 3-((7-((5-methyl-1h-pyrazol-3-yl)amino)-1,6-naphthyridin-5-yl)amino)-, (3-exo)-

$$$$