Mrv1652310201623072D          

 33 37  0  0  1  0            999 V2000
   -5.7713   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568   -2.9195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9706   -2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -1.9275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6116   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9441   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511   -2.6420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3031   -3.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  1  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11973

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC[C@H]2C[C@H]3CN(C)C[C@H]3C2)C=C2N=CN=C(NC3=CC=C(Cl)C(Cl)=C3F)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/t13-,14-,15+

> <INCHI_KEY>
HVXKQKFEHMGHSL-QKDCVEJESA-N

> <FORMULA>
C24H25Cl2FN4O2

> <MOLECULAR_WEIGHT>
491.39

> <EXACT_MASS>
490.1338596

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
51.003941572170135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(3aR,5S,6aS)-2-methyl-octahydrocyclopenta[c]pyrrol-5-yl]methoxy}-N-(3,4-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
5.248521227

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.007334390111058

> <JCHEM_PKA_STRONGEST_BASIC>
9.843917720073387

> <JCHEM_POLAR_SURFACE_AREA>
59.510000000000005

> <JCHEM_REFRACTIVITY>
127.76269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(3aR,5S,6aS)-2-methyl-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy}-N-(3,4-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11973

> <SECONDARY_ACCESSION_NUMBERS>
DB05007

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tesevatinib

> <SYNONYMS>
Tesevatinib

$$$$