Mrv1652306131722002D          

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M  END
> <DATABASE_ID>
DB06240

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(CN(CCC3=CC=C(NC(=O)C4=CC(OC)=C(OC)C=C4NC(=O)C4=CN=C5C=CC=CC5=C4)C=C3)CC2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)

> <INCHI_KEY>
LGGHDPFKSSRQNS-UHFFFAOYSA-N

> <FORMULA>
C38H38N4O6

> <MOLECULAR_WEIGHT>
646.744

> <EXACT_MASS>
646.27913496

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
70.0743421137074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-({4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]phenyl}carbamoyl)-4,5-dimethoxyphenyl]quinoline-3-carboxamide

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
5.6784046156666665

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.103782232675492

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.453980821693076

> <JCHEM_PKA_STRONGEST_BASIC>
8.35827644687135

> <JCHEM_POLAR_SURFACE_AREA>
111.25000000000001

> <JCHEM_REFRACTIVITY>
188.11899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tariquidar

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06240

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tariquidar

> <SYNONYMS>
Tariquidar

$$$$