Mrv1909 10032015312D          

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M  END
> <DATABASE_ID>
DB15327

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)C1=C(F)C=C(NC2=NC(OC3=CC=CC(NC(=O)C=C)=C3)=C3C=CNC3=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32)

> <INCHI_KEY>
UOFYSRZSLXWIQB-UHFFFAOYSA-N

> <FORMULA>
C26H26FN7O2

> <MOLECULAR_WEIGHT>
487.539

> <EXACT_MASS>
487.213201268

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.009772645550269

> <JCHEM_AVERAGE_POLARIZABILITY>
52.33627401624009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[(2-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.821284762666667

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.016029091171264

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.595923961462013

> <JCHEM_PKA_STRONGEST_BASIC>
7.24851031177104

> <JCHEM_POLAR_SURFACE_AREA>
98.41000000000001

> <JCHEM_REFRACTIVITY>
138.95369999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(2-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15327

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Abivertinib

> <SYNONYMS>
Abivertinib

> <SALTS>
Abivertinib maleate

$$$$