Mrv0541 06071313172D          
 
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M  END
> <DATABASE_ID>
DB06616

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)

> <INCHI_KEY>
UBPYILGKFZZVDX-UHFFFAOYSA-N

> <FORMULA>
C26H29Cl2N5O3

> <MOLECULAR_WEIGHT>
530.446

> <EXACT_MASS>
529.164745233

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9159242234552775

> <JCHEM_AVERAGE_POLARIZABILITY>
56.02075629535723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.087721830999999

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.47738759107435

> <JCHEM_PKA_STRONGEST_BASIC>
8.028862312386158

> <JCHEM_POLAR_SURFACE_AREA>
82.88000000000002

> <JCHEM_REFRACTIVITY>
142.12089999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06616

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bosutinib

> <SYNONYMS>
4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-3-quinolinecarbonitrile; Bosutinib

> <PRODUCTS>
Bosulif

> <SALTS>
Bosutinib monohydrate

$$$$