Mrv1652301121721432D          

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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT002126

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CCC1=C(O[C@@H]2CCN(C2)C(=O)C=C)N=C(NC2=CC=C(C=C2)N2CCC(CC2)N2CCN(C)CC2)C(=N1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42N8O3.CH4O3S/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37;1-5(2,3)4/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34);1H3,(H,2,3,4)/t24-;/m1./s1

> <INCHI_KEY>
ALDUQYYVQWGTMR-GJFSDDNBSA-N

> <FORMULA>
C31H46N8O6S

> <MOLECULAR_WEIGHT>
658.82

> <EXACT_MASS>
658.326102407

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
62.917051072714216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-ethyl-3-({4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)-5-{[(3R)-1-(prop-2-enoyl)pyrrolidin-3-yl]oxy}pyrazine-2-carboxamide; methanesulfonic acid

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.3094704650000013

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.860349101446975

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.689862305154495

> <JCHEM_PKA_STRONGEST_BASIC>
8.569243167874546

> <JCHEM_POLAR_SURFACE_AREA>
120.16

> <JCHEM_REFRACTIVITY>
160.67979999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-3-({4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)-5-{[(3R)-1-(prop-2-enoyl)pyrrolidin-3-yl]oxy}pyrazine-2-carboxamide; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002126

> <NAME>
Naquotinib Mesylate

> <DRUG_DRUGBANK_ID>
DB12036

> <DRUG_NAME>
Naquotinib

> <CAS_NUMBER>
1448237-05-5

> <UNII>
12T09LV21O

$$$$