Mrv1909 05201914362D          

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M  END
> <DATABASE_ID>
DB14942

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=NN2C=C(N=C2S1)C1=CC2=C(O1)C=C(OC)C=C2OCC1=CSC(=N1)C1=CC=C(C=C1)C(=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H23N5O5S2/c1-31(2)25(33)16-7-5-15(6-8-16)24-28-17(14-38-24)13-36-21-9-18(34-3)10-22-19(21)11-23(37-22)20-12-32-26(29-20)39-27(30-32)35-4/h5-12,14H,13H2,1-4H3

> <INCHI_KEY>
KEEBLYWBELVGPQ-UHFFFAOYSA-N

> <FORMULA>
C27H23N5O5S2

> <MOLECULAR_WEIGHT>
561.63

> <EXACT_MASS>
561.114061209

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
60.17413547451494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-{[(6-methoxy-2-{2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl}-1-benzofuran-4-yl)oxy]methyl}-1,3-thiazol-2-yl)-N,N-dimethylbenzamide

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
4.893634076333335

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.1129099467023784

> <JCHEM_POLAR_SURFACE_AREA>
104.22000000000001

> <JCHEM_REFRACTIVITY>
177.22699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-02 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>
DB14942

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BMS-986141

$$$$