Mrv1909 05201914292D          

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M  END
> <DATABASE_ID>
DB14839

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCOCCOCCNC(=O)C1=CC(=CC(NC2=NC=CC(OC3=C4C=CC=CC4=C(NC(=O)NC4=CC(=CC(NS(C)(=O)=O)=C4OC)C(C)(C)C)C=C3)=N2)=C1)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C43H49N7O9S/c1-8-28-23-29(40(51)44-17-18-57-21-22-58-20-19-55-5)25-31(24-28)46-41-45-16-15-38(49-41)59-37-14-13-34(32-11-9-10-12-33(32)37)47-42(52)48-35-26-30(43(2,3)4)27-36(39(35)56-6)50-60(7,53)54/h1,9-16,23-27,50H,17-22H2,2-7H3,(H,44,51)(H,45,46,49)(H2,47,48,52)

> <INCHI_KEY>
FWXVGKSWZJEPQI-UHFFFAOYSA-N

> <FORMULA>
C43H49N7O9S

> <MOLECULAR_WEIGHT>
839.97

> <EXACT_MASS>
839.33124736

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
90.54891309700275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({4-[(4-{[(5-tert-butyl-3-methanesulfonamido-2-methoxyphenyl)carbamoyl]amino}naphthalen-1-yl)oxy]pyrimidin-2-yl}amino)-5-ethynyl-N-{2-[2-(2-methoxyethoxy)ethoxy]ethyl}benzamide

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
5.242827381000001

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.595644231790246

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.585341189651181

> <JCHEM_PKA_STRONGEST_BASIC>
2.0546230602962896

> <JCHEM_POLAR_SURFACE_AREA>
200.35999999999996

> <JCHEM_REFRACTIVITY>
228.244

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-03 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>
DB14839

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TOP-1288

$$$$