Mrv1652310201622462D          

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M  END
> <DATABASE_ID>
DB11763

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(NCC#N)C1=CC=C(C=C1)C1=CC=NC(NC2=CC=C(C=C2)N2CCOCC2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)

> <INCHI_KEY>
ZVHNDZWQTBEVRY-UHFFFAOYSA-N

> <FORMULA>
C23H22N6O2

> <MOLECULAR_WEIGHT>
414.469

> <EXACT_MASS>
414.180423972

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.22815239475054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(cyanomethyl)-4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzamide

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.7013148830000007

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.780543351274027

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.019202178665537

> <JCHEM_PKA_STRONGEST_BASIC>
2.6212381541919503

> <JCHEM_POLAR_SURFACE_AREA>
103.16999999999999

> <JCHEM_REFRACTIVITY>
118.46079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(cyanomethyl)-4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11763

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Momelotinib

> <SYNONYMS>
Momelotinib; N-(CYANOMETHYL)-4-(2-(4-MORPHOLINOANILINO)PYRIMIDIN-4-YL)BENZAMIDE

> <PRODUCTS>
Ojjaara

> <SALTS>
Momelotinib dihydrochloride; Momelotinib dihydrochloride monohydrate

$$$$