Mrv1909 03042002072D          

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M  END
> <DATABASE_ID>
DB11363

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CC2=C(C=C1N1CCC(CC1)N1CCOCC1)C(C)(C)C1=C(C3=CC=C(C=C3N1)C#N)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3

> <INCHI_KEY>
KDGFLJKFZUIJMX-UHFFFAOYSA-N

> <FORMULA>
C30H34N4O2

> <MOLECULAR_WEIGHT>
482.6166

> <EXACT_MASS>
482.268176352

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.993695571063484

> <JCHEM_AVERAGE_POLARIZABILITY>
56.55946783140417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-5H,6H,11H-benzo[b]carbazole-3-carbonitrile

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
4.887412174

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.179207025196979

> <JCHEM_PKA_STRONGEST_BASIC>
7.592472408258664

> <JCHEM_POLAR_SURFACE_AREA>
72.36

> <JCHEM_REFRACTIVITY>
155.1128

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alectinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11363

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Alectinib

> <SYNONYMS>
9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile; Alectinib

> <PRODUCTS>
Alecensa; Alecensaro

> <INTERNATIONAL_BRANDS>
Alecensa

> <SALTS>
Alectinib hydrochloride

$$$$