Mrv1909 10112217232D          

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M  END
> <DATABASE_ID>
DB17033

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CC=C(OCC2=CC=CC=C2C(=O)NC2=CC=C3N=C(C)C=C(N)C3=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H25N3O2/c1-3-18-8-11-21(12-9-18)31-16-19-6-4-5-7-22(19)26(30)29-20-10-13-25-23(15-20)24(27)14-17(2)28-25/h4-15H,3,16H2,1-2H3,(H2,27,28)(H,29,30)

> <INCHI_KEY>
VTGBZWHPJFMTKS-UHFFFAOYSA-N

> <FORMULA>
C26H25N3O2

> <MOLECULAR_WEIGHT>
411.505

> <EXACT_MASS>
411.194677057

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9838479298289169

> <JCHEM_AVERAGE_POLARIZABILITY>
46.658474030160804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-amino-2-methylquinolin-6-yl)-2-[(4-ethylphenoxy)methyl]benzamide

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
5.050021398000002

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.362753934437295

> <JCHEM_PKA_STRONGEST_BASIC>
8.784699435540833

> <JCHEM_POLAR_SURFACE_AREA>
77.24

> <JCHEM_REFRACTIVITY>
125.52270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17033

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
JTC-801 free base

> <SYNONYMS>
Benzamide, n-(4-amino-2-methyl-6-quinolinyl)-2-((4-ethylphenoxy)methyl)-

> <SALTS>
JTC-801

$$$$