Mrv1652301121721412D          

 76 79  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DBSALT002068

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CN1C[C@@H](C2=CC(=CC=C2)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)C2=CC(=CC=C2)[C@@H]2CN(C)CC3=C2C=C(Cl)C=C3Cl)C2=C(C1)C(Cl)=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C50H66Cl4N8O10S2.2ClH/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54;;/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64);2*1H/t43-,44-;;/m0../s1

> <INCHI_KEY>
VFRAXTZDILCRKY-OWRGXFNZSA-N

> <FORMULA>
C50H68Cl6N8O10S2

> <MOLECULAR_WEIGHT>
1217.96

> <EXACT_MASS>
1214.263099

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
120.99705413543963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[2-(2-{3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzenesulfonamido}ethoxy)ethoxy]ethyl}-1-{4-[({2-[2-(2-{3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzenesulfonamido}ethoxy)ethoxy]ethyl}carbamoyl)amino]butyl}urea dihydrochloride

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
5.024090238666666

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.458543042131051

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.856716811268504

> <JCHEM_PKA_STRONGEST_BASIC>
6.844237907260733

> <JCHEM_POLAR_SURFACE_AREA>
217.99999999999997

> <JCHEM_REFRACTIVITY>
291.93120000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[2-(2-{3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamido}ethoxy)ethoxy]ethyl}-1-{4-[({2-[2-(2-{3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamido}ethoxy)ethoxy]ethyl}carbamoyl)amino]butyl}urea dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002068

> <NAME>
Tenapanor hydrochloride

> <DRUG_DRUGBANK_ID>
DB11761

> <DRUG_NAME>
Tenapanor

> <CAS_NUMBER>
1234365-97-9

> <UNII>
50605O2ZNS

$$$$