Mrv0541 05041413492D          

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M  END
> <DATABASE_ID>
DB12703

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(NS(=O)(=O)C2=C(F)C=C(F)C=C2)C=C(C=N1)C1=CC2=C(C=CN=C2C=C1)C1=CN=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3

> <INCHI_KEY>
CGBJSGAELGCMKE-UHFFFAOYSA-N

> <FORMULA>
C25H17F2N5O3S

> <MOLECULAR_WEIGHT>
505.496

> <EXACT_MASS>
505.102016535

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.724033303339612

> <JCHEM_AVERAGE_POLARIZABILITY>
48.294529349669325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-difluoro-N-{2-methoxy-5-[4-(pyridazin-4-yl)quinolin-6-yl]pyridin-3-yl}benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.2200918106666667

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.579603123392105

> <JCHEM_PKA_STRONGEST_BASIC>
3.99622481130535

> <JCHEM_POLAR_SURFACE_AREA>
106.96

> <JCHEM_REFRACTIVITY>
129.8429

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12703

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Omipalisib

> <SYNONYMS>
Omipalisib

$$$$