Mrv1909 05201915062D          

 32 34  0  0  1  0            999 V2000
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    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15266

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](NC(=O)C1=C(Cl)C(N)=NC=N1)C1=NC=C(S1)C(=O)NC1=NC=C(Cl)C(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1

> <INCHI_KEY>
VWMJHAFYPMOMGF-ZCFIWIBFSA-N

> <FORMULA>
C17H12Cl2F3N7O2S

> <MOLECULAR_WEIGHT>
506.29

> <EXACT_MASS>
505.0102337

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
43.954800146184006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-5-chloro-N-[(1R)-1-(5-{[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl}-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.9876774726666664

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.4920360524911

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.286586010668815

> <JCHEM_PKA_STRONGEST_BASIC>
2.2890716934588475

> <JCHEM_POLAR_SURFACE_AREA>
135.78000000000003

> <JCHEM_REFRACTIVITY>
114.03869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15266

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tovorafenib

> <SYNONYMS>
4-Pyrimidinecarboxamide, 6-amino-5-chloro-N-[(1R)-1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]carbonyl]-2-thiazolyl]ethyl]-; 6-Amino-5-chloro-N-((1R)-1-(5-(((5-chloro-4-(trifluoromethyl)-2-pyridinyl)amino)carbonyl)-2-thiazolyl)ethyl)-4-pyrimidinecarboxamide; 6-amino-5-chloro-N-[1R)-1-[5-[[[5-hloro-4-(trifluoromethyl)-2pyridinyl]amino]carbonyl]-2-thiazoyl]ethyl]-4-pyrimdinecarboxamide

$$$$