Mrv1909 05201915222D          

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M  END
> <DATABASE_ID>
DB15382

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(C=C1)C1=NN2C(SC3=CC=C4N=C(NC(=O)NCCN5CCOCC5)SC4=C3)=NN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H23FN8O2S2/c26-17-3-1-16(2-4-17)19-7-8-22-30-31-25(34(22)32-19)37-18-5-6-20-21(15-18)38-24(28-20)29-23(35)27-9-10-33-11-13-36-14-12-33/h1-8,15H,9-14H2,(H2,27,28,29,35)

> <INCHI_KEY>
ODIUNTQOXRXOIV-UHFFFAOYSA-N

> <FORMULA>
C25H23FN8O2S2

> <MOLECULAR_WEIGHT>
550.63

> <EXACT_MASS>
550.136942524

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
55.093764136177136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(6-{[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)-1-[2-(morpholin-4-yl)ethyl]urea

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
4.38855424416204

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.803625269923495

> <JCHEM_PKA_STRONGEST_BASIC>
6.022746750604206

> <JCHEM_POLAR_SURFACE_AREA>
109.57

> <JCHEM_REFRACTIVITY>
157.20179999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-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>
DB15382

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SAR-125844

$$$$