Mrv1652310201622482D          

 31 34  0  0  0  0            999 V2000
   -2.0124   -2.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -3.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769   -1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -1.8005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -2.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -2.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133   -3.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489   -4.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -3.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682    0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528    1.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659    0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944   -0.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243    2.0405    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    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
  2  4  1  0  0  0  0
  2  5  1  0  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 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
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  2  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11787

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)CN1C(N)=NC2=CC=C(N=C12)C1=C(NC(=N1)C(C)(C)C)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)

> <INCHI_KEY>
XPPBBJCBDOEXDN-UHFFFAOYSA-N

> <FORMULA>
C24H29FN6

> <MOLECULAR_WEIGHT>
420.536

> <EXACT_MASS>
420.243773121

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.75622561252744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[2-tert-butyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
6.043583340000001

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.831410355950585

> <JCHEM_PKA_STRONGEST_BASIC>
4.411464945230665

> <JCHEM_POLAR_SURFACE_AREA>
85.41

> <JCHEM_REFRACTIVITY>
120.69709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-tert-butyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11787

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ralimetinib

> <SYNONYMS>
Ralimetinib

> <SALTS>
Ralimetinib Mesylate

$$$$