Mrv2304 07142321462D          

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M  END
> <DATABASE_ID>
DB17985

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(OC)=C(Cl)C(=C1Cl)C1=CC2=CN=C(NC3=C(C)C=CC=C3NC(=O)C=C)N=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H22Cl2N4O3/c1-5-21(33)30-18-8-6-7-14(2)25(18)32-26-29-13-16-11-15(9-10-17(16)31-26)22-23(27)19(34-3)12-20(35-4)24(22)28/h5-13H,1H2,2-4H3,(H,30,33)(H,29,31,32)

> <INCHI_KEY>
TXEBNKKOLVBTFK-UHFFFAOYSA-N

> <FORMULA>
C26H22Cl2N4O3

> <MOLECULAR_WEIGHT>
509.39

> <EXACT_MASS>
508.106896

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990955570953801

> <JCHEM_AVERAGE_POLARIZABILITY>
52.24243763950881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)prop-2-enamide

> <JCHEM_LOGP>
6.591171282666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.297217816349054

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.092828524384515

> <JCHEM_PKA_STRONGEST_BASIC>
2.858461207657811

> <JCHEM_POLAR_SURFACE_AREA>
85.37

> <JCHEM_REFRACTIVITY>
139.45679999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17985

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BLU-9931

> <SYNONYMS>
2-propenamide, n-(2-((6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-quinazolinyl)amino)-3-methylphenyl)-; N-(2-((6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-quinazolinyl)amino)-3-methylphenyl)-2-propenamide

$$$$