Mrv1909 03112117362D          

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M  END
> <DATABASE_ID>
DBSALT003164

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(O)(=O)=O.CC1=C(SC=C1)C(=O)NC1=CC(CN2CCN(CC2)C(=O)CO)=CC=C1\C=C\C1=NNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C28H29N5O3S.C7H8O3S/c1-19-10-15-37-27(19)28(36)29-25-16-20(17-32-11-13-33(14-12-32)26(35)18-34)6-7-21(25)8-9-24-22-4-2-3-5-23(22)30-31-24;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,15-16,34H,11-14,17-18H2,1H3,(H,29,36)(H,30,31);2-5H,1H3,(H,8,9,10)/b9-8+;

> <INCHI_KEY>
SIJKXSMUXNJNQM-HRNDJLQDSA-N

> <FORMULA>
C35H37N5O6S2

> <MOLECULAR_WEIGHT>
687.83

> <EXACT_MASS>
687.218526279

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.15086701946553197

> <JCHEM_AVERAGE_POLARIZABILITY>
57.16995495329323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylbenzene-1-sulfonic acid; N-(5-{[4-(2-hydroxyacetyl)piperazin-1-yl]methyl}-2-[(1E)-2-(1H-indazol-3-yl)ethenyl]phenyl)-3-methylthiophene-2-carboxamide

> <JCHEM_LOGP>
3.586160037333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.007392003175957

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.421157856420272

> <JCHEM_PKA_STRONGEST_BASIC>
6.249613452458211

> <JCHEM_POLAR_SURFACE_AREA>
101.56

> <JCHEM_REFRACTIVITY>
149.1116

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-{[4-(2-hydroxyacetyl)piperazin-1-yl]methyl}-2-[(1E)-2-(1H-indazol-3-yl)ethenyl]phenyl)-3-methylthiophene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003164

> <NAME>
KW-2450

> <DRUG_DRUGBANK_ID>
DB16637

> <DRUG_NAME>
KW-2450

> <CAS_NUMBER>
1360433-93-7

> <UNII>
2TRH1EX32K

$$$$