Mrv1909 03072020042D          

 33 38  0  0  0  0            999 V2000
   -3.5280   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924   -1.7851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854   -1.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -2.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -3.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049   -2.4995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847   -3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -2.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -3.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -4.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847   -4.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -4.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -2.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204   -1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725   -1.8005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929   -1.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600   -2.5150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530   -2.3434    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  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
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15630

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C=N1)C1=CN2C(C=C1)=NC=C2S(=O)(=O)N1N=CC2=NC=C(C=C12)C1=CN(C)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H17N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13H,1-2H3

> <INCHI_KEY>
RYBLECYFLJXEJX-UHFFFAOYSA-N

> <FORMULA>
C21H17N9O2S

> <MOLECULAR_WEIGHT>
459.49

> <EXACT_MASS>
459.122591997

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00011465168550746822

> <JCHEM_AVERAGE_POLARIZABILITY>
45.88699327348331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-(3-{[6-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-1-yl]sulfonyl}imidazo[1,2-a]pyridin-6-yl)-1H-pyrazole

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
0.41962506633333385

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.0578590666068215

> <JCHEM_POLAR_SURFACE_AREA>
117.79

> <JCHEM_REFRACTIVITY>
143.77539999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(68Ga)gallium(3+) 2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)-7,10-bis(carboxylatomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15630

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Glumetinib

> <SYNONYMS>
6-(1-methyl-1h-pyrazol-4-yl)-1-((6-(1-methyl-1h-pyrazol-4-yl)imidazo(1,2-a)pyridin-3-yl)sulfonyl)-1h-pyrazolo(4,3-b)pyridine

$$$$