Mrv1909 03032300292D          

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M  END
> <DATABASE_ID>
DB17578

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1)S(=O)(=O)NC1=CC(=C(O)C2=CC=CC=C12)C1=C(O)C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H21NO5S/c1-33-18-11-13-19(14-12-18)34(31,32)28-24-16-23(27(30)22-9-5-4-8-21(22)24)26-20-7-3-2-6-17(20)10-15-25(26)29/h2-16,28-30H,1H3

> <INCHI_KEY>
QDCJDYWGYVPBDO-UHFFFAOYSA-N

> <FORMULA>
C27H21NO5S

> <MOLECULAR_WEIGHT>
471.53

> <EXACT_MASS>
471.114043954

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.19221011295492865

> <JCHEM_AVERAGE_POLARIZABILITY>
48.213275569716345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1',2-dihydroxy-[1,2'-binaphthalen]-4'-yl}-4-methoxybenzene-1-sulfonamide

> <JCHEM_LOGP>
5.322288066333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.239065324637453

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.845398000433854

> <JCHEM_PKA_STRONGEST_BASIC>
-4.849797955349611

> <JCHEM_POLAR_SURFACE_AREA>
95.86000000000001

> <JCHEM_REFRACTIVITY>
131.35180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{1',2-dihydroxy-[1,2'-binaphthalen]-4'-yl}-4-methoxybenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17578

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TTI-101

> <SYNONYMS>
Benzenesulfonamide, n-(1',2-dihydroxy(1,2'-binaphthalen)-4'-yl)-4-methoxy-; Stat3 inhibitor c188-9; Stat3 inhibitor tti-101

$$$$