Mrv1909 01092020282D          

 37 42  0  0  0  0            999 V2000
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   -2.0372    4.5358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253    4.1239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253    3.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355    2.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518    3.2949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    4.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    3.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695    3.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    3.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    3.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    4.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    4.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529    2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355    2.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355    0.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210   -0.8259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365   -2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -1.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529   -0.8274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365   -2.8860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3220   -3.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073   -2.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -4.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -4.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190   -4.5358    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -3.2984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -2.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  1  6  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  7  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
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  5 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 22  2  0  0  0  0
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 34 33  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 28 36  1  6  0  0  0
 28 37  1  1  0  0  0
M  END
> <DATABASE_ID>
DB15233

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C=N1)C1=CN2N=CN=C(N3CCN(CC3)C3=NC=C(C=N3)[C@@](C)(N)C3=CC=C(F)C=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m0/s1

> <INCHI_KEY>
DWYRIWUZIJHQKQ-SANMLTNESA-N

> <FORMULA>
C26H27FN10

> <MOLECULAR_WEIGHT>
498.57

> <EXACT_MASS>
498.240419072

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9707832055052098

> <JCHEM_AVERAGE_POLARIZABILITY>
52.990488953482114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-(4-fluorophenyl)-1-(2-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl}pyrimidin-5-yl)ethan-1-amine

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.263014941

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.521021194276003

> <JCHEM_POLAR_SURFACE_AREA>
106.29

> <JCHEM_REFRACTIVITY>
164.55149999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15233

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Avapritinib

> <SYNONYMS>
Avapritinib

> <PRODUCTS>
Ayvakit; Ayvakyt

$$$$