Mrv1652310201623332D          

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M  END
> <DATABASE_ID>
DB12183

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)CN1CCC(CC1)OC1=C(OC)C=C2N=CN=C(NC3=CC=CC(Cl)=C3F)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)

> <INCHI_KEY>
DFJSJLGUIXFDJP-UHFFFAOYSA-N

> <FORMULA>
C23H25ClFN5O3

> <MOLECULAR_WEIGHT>
473.93

> <EXACT_MASS>
473.1629955

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.40331115877852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-({4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}oxy)piperidin-1-yl]-N-methylacetamide

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
2.8123728123333334

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.124330663190225

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.051384524658921

> <JCHEM_PKA_STRONGEST_BASIC>
6.97539985982261

> <JCHEM_POLAR_SURFACE_AREA>
88.61000000000001

> <JCHEM_REFRACTIVITY>
123.8024

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-({4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}oxy)piperidin-1-yl]-N-methylacetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12183

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sapitinib

> <SYNONYMS>
Sapitinib

$$$$