Mrv2304 09152321532D          

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M  END
> <DATABASE_ID>
DB18296

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCOC1=CC(NC(=O)NN(CCO)C2=CC(C(C)C)=C3C(C)=NN(C)C3=N2)=CC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30ClN7O3/c1-6-9-33-19-11-15(10-17(23)25-19)24-22(32)28-30(7-8-31)18-12-16(13(2)3)20-14(4)27-29(5)21(20)26-18/h10-13,31H,6-9H2,1-5H3,(H2,24,25,28,32)

> <INCHI_KEY>
GOQBSVFOBGVWTA-UHFFFAOYSA-N

> <FORMULA>
C22H30ClN7O3

> <MOLECULAR_WEIGHT>
475.98

> <EXACT_MASS>
475.2098656

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0125632921208085

> <JCHEM_AVERAGE_POLARIZABILITY>
51.57525211419003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-chloro-6-propoxypyridin-4-yl)-3-{[1,3-dimethyl-4-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl](2-hydroxyethyl)amino}urea

> <JCHEM_LOGP>
3.8264583286666674

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.548662722692912

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.80260700411029

> <JCHEM_PKA_STRONGEST_BASIC>
1.3848771506641324

> <JCHEM_POLAR_SURFACE_AREA>
117.43

> <JCHEM_REFRACTIVITY>
151.257

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-chloro-6-propoxypyridin-4-yl)-3-[(2-hydroxyethyl)({4-isopropyl-1,3-dimethylpyrazolo[3,4-b]pyridin-6-yl})amino]urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18296

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AB-22

> <SYNONYMS>
Hydrazinecarboxamide, n-(2-chloro-6-propoxy-4-pyridinyl)-2-(1,3-dimethyl-4-(1-methylethyl)-1h-pyrazolo(3,4-b)pyridin-6-yl)-2-(2-hydroxyethyl)-; N-(2-chloro-6-propoxypyridin-4-yl)-2-(2-hydroxyethyl)-2-(4-isopropyl-1,3-dimethyl-1h-pyrazolo(3,4-b)pyridin-6-yl)hydrazinecarboxamide; N-(2-chloro-6-propoxypyridin-4-yl)-2-(2-hydroxyethyl)-2-(4-isopropyl-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl)hydrazinecarboxamide

$$$$