Mrv1652310201622422D          

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M  END
> <DATABASE_ID>
DB11718

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)N[C@@H](C)CNC1=NC=CC(=N1)C1=CN(N=C1C1=CC(Cl)=CC(NS(C)(=O)=O)=C1F)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1

> <INCHI_KEY>
CMJCXYNUCSMDBY-ZDUSSCGKSA-N

> <FORMULA>
C22H27ClFN7O4S

> <MOLECULAR_WEIGHT>
540.01

> <EXACT_MASS>
539.1517794

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
54.10723339610997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-[(2S)-1-({4-[3-(5-chloro-2-fluoro-3-methanesulfonamidophenyl)-1-(propan-2-yl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)propan-2-yl]carbamate

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
2.6463087676666674

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.1072055518073

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.452420498899306

> <JCHEM_PKA_STRONGEST_BASIC>
3.0821957349755067

> <JCHEM_POLAR_SURFACE_AREA>
140.12999999999997

> <JCHEM_REFRACTIVITY>
145.60169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-[(2S)-1-({4-[3-(5-chloro-2-fluoro-3-methanesulfonamidophenyl)-1-isopropylpyrazol-4-yl]pyrimidin-2-yl}amino)propan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11718

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Encorafenib

> <SYNONYMS>
Encorafenib

> <PRODUCTS>
Braftovi

$$$$