Mrv2304 10032316422D          

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M  END
> <DATABASE_ID>
DBSALT003471

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCOS(O)(=O)=O.CC1=NC(NC2=NC=C(S2)C(\O)=N\C2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26ClN7O2S.C12H26O4S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27);2-12H2,1H3,(H,13,14,15)

> <INCHI_KEY>
SWMPKFFMQAIAEW-UHFFFAOYSA-N

> <FORMULA>
C34H52ClN7O6S2

> <MOLECULAR_WEIGHT>
754.4

> <EXACT_MASS>
753.3109025

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.4475516394972425

> <JCHEM_AVERAGE_POLARIZABILITY>
52.40141601017618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboximidic acid; (dodecyloxy)sulfonic acid

> <JCHEM_LOGP>
1.8724838160983006

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.92280038777243

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.891877543515552

> <JCHEM_PKA_STRONGEST_BASIC>
8.140455297273112

> <JCHEM_POLAR_SURFACE_AREA>
110.0

> <JCHEM_REFRACTIVITY>
133.8313

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-dodecyl sulfate; dasatinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003471

> <NAME>
Dasatinib monolauryl sulfate

> <DRUG_DRUGBANK_ID>
DB01254

> <DRUG_NAME>
Dasatinib

> <CAS_NUMBER>
2398469-56-0

> <UNII>
FY77PS0C4O

$$$$