Mrv1909 08061921022D          

 30 32  0  0  0  0            999 V2000
   -1.9751   -0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230   -0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611   -0.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131   -1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173   -2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -3.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173   -4.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -3.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -3.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963   -3.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963   -3.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -4.2897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -2.6397    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    0.4396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329    1.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    2.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    2.2789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400    1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    3.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    4.2897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    3.1246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    4.2286    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  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
  1  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
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 14 17  1  0  0  0  0
  3 18  1  0  0  0  0
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 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002881

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.FC(F)(F)C1=CC=C(CNC2=NC=C(CC3=CNC4=NC=C(Cl)C=C34)C=C2)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15ClF3N5.ClH/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24;/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29);1H

> <INCHI_KEY>
CJLUYLRKLUYCEK-UHFFFAOYSA-N

> <FORMULA>
C20H16Cl2F3N5

> <MOLECULAR_WEIGHT>
454.28

> <EXACT_MASS>
453.0734854

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.32826757867625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine hydrochloride

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
4.537698868333334

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.67880283637543

> <JCHEM_PKA_STRONGEST_BASIC>
6.76290137785338

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
105.89

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pexidartinib hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002881

> <NAME>
Pexidartinib hydrochloride

> <DRUG_DRUGBANK_ID>
DB12978

> <DRUG_NAME>
Pexidartinib

> <CAS_NUMBER>
2040295-03-0

> <UNII>
YS6WAI3XN7

$$$$