Mrv0541 05081314522D          

 30 33  0  0  0  0            999 V2000
    5.7209   -2.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7209   -3.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -1.6465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1535   -2.8930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -4.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -3.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1442   -1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -2.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8604   -1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -4.1209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256   -4.9674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5767   -1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1535   -3.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -4.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4418   -5.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8604   -2.4744    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -3.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8604    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -2.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3023    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1489   -4.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -5.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -2.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
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 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05294

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)

> <INCHI_KEY>
UHTHHESEBZOYNR-UHFFFAOYSA-N

> <FORMULA>
C22H24BrFN4O2

> <MOLECULAR_WEIGHT>
475.354

> <EXACT_MASS>
474.106666884

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9956135385021575

> <JCHEM_AVERAGE_POLARIZABILITY>
47.1004352242433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.542964749666666

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.349445865195296

> <JCHEM_PKA_STRONGEST_BASIC>
9.127850957978985

> <JCHEM_POLAR_SURFACE_AREA>
59.510000000000005

> <JCHEM_REFRACTIVITY>
118.63489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05294

> <SECONDARY_ACCESSION_NUMBERS>
DB08764

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Vandetanib

> <SYNONYMS>
N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-((1-methyl-4-piperidinyl)methoxy)-4-quinazolinamine; N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-((1-methylpiperidin-4-yl)methoxy)quinazolin-4-amine; Vandetanib

> <PRODUCTS>
Caprelsa; Vandetanib

> <INTERNATIONAL_BRANDS>
Zactima ; Zictifa 

$$$$