Mrv1652310201623082D          

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    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11986

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)C1=CC=C(C(=O)NC2=NNC3=CC=C(CC4=CC(F)=CC(F)=C4)C=C23)C(NC2CCOCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)

> <INCHI_KEY>
HAYYBYPASCDWEQ-UHFFFAOYSA-N

> <FORMULA>
C31H34F2N6O2

> <MOLECULAR_WEIGHT>
560.65

> <EXACT_MASS>
560.271130685

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
60.40702185778537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}-4-(4-methylpiperazin-1-yl)-2-[(oxan-4-yl)amino]benzamide

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
5.3989755850000005

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.586340077139017

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.38818156157522

> <JCHEM_PKA_STRONGEST_BASIC>
7.783154497407746

> <JCHEM_POLAR_SURFACE_AREA>
85.52

> <JCHEM_REFRACTIVITY>
161.23809999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11986

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Entrectinib

> <SYNONYMS>
Entrectinib; N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

> <PRODUCTS>
Rozlytrek

$$$$