Mrv1909 02042122362D          

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M  END
> <DATABASE_ID>
DBSALT003143

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.CN1CCC(COC2=CN=C(N=C2)C2=CC(CN3N=C(C=CC3=O)C3=CC(=CC=C3)C#N)=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H28N6O2.ClH.H2O/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30;;/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3;1H;1H2

> <INCHI_KEY>
KZVOMLRKFJUTLK-UHFFFAOYSA-N

> <FORMULA>
C29H31ClN6O3

> <MOLECULAR_WEIGHT>
547.06

> <EXACT_MASS>
546.2146166

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9927280154976607

> <JCHEM_AVERAGE_POLARIZABILITY>
54.70409687519624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{1-[(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}phenyl)methyl]-6-oxo-1,6-dihydropyridazin-3-yl}benzonitrile hydrate hydrochloride

> <JCHEM_LOGP>
3.996021434000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.134353748695272

> <JCHEM_POLAR_SURFACE_AREA>
94.71

> <JCHEM_REFRACTIVITY>
154.742

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003143

> <NAME>
Tepotinib hydrochloride

> <DRUG_DRUGBANK_ID>
DB15133

> <DRUG_NAME>
Tepotinib

> <CAS_NUMBER>
1946826-82-9

> <UNII>
VY5YX2TQ1F

$$$$