Mrv1909 12152018152D          

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    2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8613   -8.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -7.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2761   -9.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594   -8.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16216

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(NC2=NC=CC(=N2)N2C=C(CN(C)C)C(=N2)C2=CC=CC=C2)C=C(NC(=O)C=C)C(=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C30H34N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h5-12,17-18,20H,1,13-16,19H2,2-4H3,(H,32,39)(H,31,33,34)

> <INCHI_KEY>
RRMJMHOQSALEJJ-UHFFFAOYSA-N

> <FORMULA>
C30H34N8O3

> <MOLECULAR_WEIGHT>
554.655

> <EXACT_MASS>
554.275386987

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9595324946747553

> <JCHEM_AVERAGE_POLARIZABILITY>
59.5281564952843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{5-[(4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl)amino]-4-methoxy-2-(morpholin-4-yl)phenyl}prop-2-enamide

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.549071260000001

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.195134553076665

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.646202039415979

> <JCHEM_PKA_STRONGEST_BASIC>
8.346086915535336

> <JCHEM_POLAR_SURFACE_AREA>
109.66999999999999

> <JCHEM_REFRACTIVITY>
162.61359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16216

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lazertinib

> <SYNONYMS>
Lazertinib

$$$$