Mrv1909 02152322152D          

 33 37  0  0  0  0            999 V2000
    1.6222   -3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -2.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490   -1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027   -1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -2.0221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -2.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742   -0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   -0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -1.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338   -2.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -3.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547   -2.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -1.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    0.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957    1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367    1.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987    2.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056    3.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -0.0946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346   -0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  2  0  0  0  0
  8 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17543

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(N1C=C(C2=C1C=C(C=N2)C1=C(C)ON=C1C)C1=CC=C(C=C1)C(O)=O)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)

> <INCHI_KEY>
AMSUHYUVOVCWTP-UHFFFAOYSA-N

> <FORMULA>
C26H22N4O3

> <MOLECULAR_WEIGHT>
438.487

> <EXACT_MASS>
438.169190584

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.991841363655577

> <JCHEM_AVERAGE_POLARIZABILITY>
47.70387065699135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[1-(pyridin-2-yl)ethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
3.0540787247662666

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.015803282437543

> <JCHEM_PKA_STRONGEST_BASIC>
4.875624654221272

> <JCHEM_POLAR_SURFACE_AREA>
94.04

> <JCHEM_REFRACTIVITY>
124.6515

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17543

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PLX51107

> <SYNONYMS>
Benzoic acid, 4-(6-(3,5-dimethyl-4-isoxazolyl)-1-((1s)-1-(2-pyridinyl)ethyl)-1h-pyrrolo(3,2-b)pyridin-3-yl)-; Brd4 inhibitor plx51107

$$$$