Mrv1909 05201914312D          

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M  END
> <DATABASE_ID>
DB14870

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN2C=C(CC(=O)N3CCC4(CN(C4)[C@@H]4CCC5=C4C=CC(=C5)C4=CC(C)=NC=N4)CC3)N=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3/t26-/m1/s1

> <INCHI_KEY>
ZIUDADZJCKGWKR-AREMUKBSSA-N

> <FORMULA>
C29H32N6OS

> <MOLECULAR_WEIGHT>
512.68

> <EXACT_MASS>
512.235830848

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
58.838402848392555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-methylimidazo[2,1-b][1,3]thiazol-6-yl}-1-{2-[(1R)-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl}ethan-1-one

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.7159661773333346

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.671411244357824

> <JCHEM_POLAR_SURFACE_AREA>
66.63

> <JCHEM_REFRACTIVITY>
157.5139

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-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>
DB14870

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-5190457

$$$$