Mrv1652310211602112D          

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M  END
> <DATABASE_ID>
DB12776

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC1=NC(C2=CC=CC(NC(=O)C3=CC=C(C=C3)C(=O)OC)=C2)=C2C=C(OC)C(OC)=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H24N4O5/c1-27-26-29-20-14-22(34-3)21(33-2)13-19(20)23(30-26)17-6-5-7-18(12-17)28-24(31)15-8-10-16(11-9-15)25(32)35-4/h5-14H,1-4H3,(H,28,31)(H,27,29,30)

> <INCHI_KEY>
BBTFKAOFCSOZMB-UHFFFAOYSA-N

> <FORMULA>
C26H24N4O5

> <MOLECULAR_WEIGHT>
472.501

> <EXACT_MASS>
472.174669889

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
50.31986159848147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-({3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl}carbamoyl)benzoate

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
4.389721613666667

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.39205865610233

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.540852132287057

> <JCHEM_PKA_STRONGEST_BASIC>
4.55593887227407

> <JCHEM_POLAR_SURFACE_AREA>
111.67

> <JCHEM_REFRACTIVITY>
134.1897

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-({3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl}carbamoyl)benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12776

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
E-6005

$$$$