Mrv2304 09202317292D          

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M  END
> <DATABASE_ID>
DBMET03717

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CN(CC(O)=O)C1=CC=C(NC2=NC(=CC=N2)C2=CC=C(C=C2)C(=O)NCC#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N6O5/c24-10-12-25-22(34)16-3-1-15(2-4-16)19-9-11-26-23(28-19)27-17-5-7-18(8-6-17)29(13-20(30)31)14-21(32)33/h1-9,11H,12-14H2,(H,25,34)(H,30,31)(H,32,33)(H,26,27,28)

> <INCHI_KEY>
WSKQUDSRHSEGSW-UHFFFAOYSA-N

> <FORMULA>
C23H20N6O5

> <MOLECULAR_WEIGHT>
460.45

> <EXACT_MASS>
460.149517768

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.3682106295600542

> <JCHEM_AVERAGE_POLARIZABILITY>
46.06073808508428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(carboxymethyl)({4-[(4-{4-[(cyanomethyl)carbamoyl]phenyl}pyrimidin-2-yl)amino]phenyl})amino]acetic acid

> <JCHEM_LOGP>
1.5816396821681216

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.018085694361174

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.346121589308783

> <JCHEM_PKA_STRONGEST_BASIC>
2.2846496520576562

> <JCHEM_POLAR_SURFACE_AREA>
168.54

> <JCHEM_REFRACTIVITY>
121.55549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(carboxymethyl)[4-({4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl}amino)phenyl]amino]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03717

> <NAME>
Momelotinib M5 metabolite

> <UNII>
6YKA80H48Z

$$$$