Mrv1909 05201914502D          

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M  END
> <DATABASE_ID>
DB15102

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1C(=O)N(CC2=CN=C3NC(CN4CCOCC4)=CC3=C12)C1=C(F)C(OC)=CC(OC)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28)

> <INCHI_KEY>
HCDMJFOHIXMBOV-UHFFFAOYSA-N

> <FORMULA>
C24H27F2N5O4

> <MOLECULAR_WEIGHT>
487.508

> <EXACT_MASS>
487.203110695

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.92842250354251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-[(morpholin-4-yl)methyl]-5,7,11,13-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1,3,6,8-tetraen-12-one

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.8163329556666656

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.880927424636518

> <JCHEM_PKA_STRONGEST_BASIC>
5.904092980269275

> <JCHEM_POLAR_SURFACE_AREA>
83.16000000000001

> <JCHEM_REFRACTIVITY>
125.3239

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15102

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pemigatinib

> <SYNONYMS>
INCB054828; Pemigatinib

> <PRODUCTS>
Pemazyre

$$$$