Mrv2304 06062306152D          

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M  END
> <DATABASE_ID>
DB17892

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=C(C2=CC=C(OC)C(OC)=C2)C2=CC(OC)=C(OC)C=C2N=C1CN1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26N4O6/c1-6-35-25(30)24-18(12-29-14-26-13-27-29)28-17-11-22(34-5)21(33-4)10-16(17)23(24)15-7-8-19(31-2)20(9-15)32-3/h7-11,13-14H,6,12H2,1-5H3

> <INCHI_KEY>
CLQRMSBSMHXMMC-UHFFFAOYSA-N

> <FORMULA>
C25H26N4O6

> <MOLECULAR_WEIGHT>
478.505

> <EXACT_MASS>
478.185234573

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9855092653842694

> <JCHEM_AVERAGE_POLARIZABILITY>
49.61181414290998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1H-1,2,4-triazol-1-yl)methyl]quinoline-3-carboxylate

> <JCHEM_LOGP>
3.055011113000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
106.82000000000002

> <JCHEM_REFRACTIVITY>
139.91009999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17892

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TAK-603

> <SYNONYMS>
3-quinolinecarboxylic acid, 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1h-1,2,4-triazol-1-ylmethyl)-, ethyl ester; Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline-3-carboxylate; TAK-603

$$$$