1259
  Mrv0541 02231215212D          

 40 44  0  0  0  0            999 V2000
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    3.1574   -2.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6548   -1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953   -0.3594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8161    0.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256    3.1512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5732    1.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0514    0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591    1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447    1.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881    1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8256    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB01259

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)

> <INCHI_KEY>
BCFGMOOMADDAQU-UHFFFAOYSA-N

> <FORMULA>
C29H26ClFN4O4S

> <MOLECULAR_WEIGHT>
581.058

> <EXACT_MASS>
580.134731942

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6480967061058637

> <JCHEM_AVERAGE_POLARIZABILITY>
61.18680631374861

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-(5-{[(2-methanesulfonylethyl)amino]methyl}furan-2-yl)quinazolin-4-amine

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.6385087983333335

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.436491865676707

> <JCHEM_PKA_STRONGEST_BASIC>
7.262927927247154

> <JCHEM_POLAR_SURFACE_AREA>
106.35000000000001

> <JCHEM_REFRACTIVITY>
152.41719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01259

> <SECONDARY_ACCESSION_NUMBERS>
DB02584

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lapatinib

> <SYNONYMS>
Lapatinib; N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)-2-furanyl)-4-quinazolinamine

> <PRODUCTS>
Lapatinib; Tykerb; Tyverb

> <SALTS>
Lapatinib ditosylate

$$$$