Mrv1909 05052116242D          

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M  END
> <DATABASE_ID>
DB06517

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C2C=CC3=NC4=CC=CC(C(=O)N[C@H](C)CN(C)C)=C4N=C3C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O2/c1-14(13-27(2)3)24-23(28)17-8-5-9-18-22(17)26-21-16-7-6-10-20(29-4)15(16)11-12-19(21)25-18/h5-12,14H,13H2,1-4H3,(H,24,28)/t14-/m1/s1

> <INCHI_KEY>
ACAXGYADTLFREX-CQSZACIVSA-N

> <FORMULA>
C23H24N4O2

> <MOLECULAR_WEIGHT>
388.471

> <EXACT_MASS>
388.189926029

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9828125181756602

> <JCHEM_AVERAGE_POLARIZABILITY>
43.310825829322575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2R)-1-(dimethylamino)propan-2-yl]-1-methoxy-5,10-diazatetraphene-6-carboxamide

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.401597176

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.746986392938792

> <JCHEM_PKA_STRONGEST_BASIC>
8.724814041859373

> <JCHEM_POLAR_SURFACE_AREA>
67.35

> <JCHEM_REFRACTIVITY>
112.483

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-1-(dimethylamino)propan-2-yl]-1-methoxy-5,10-diazatetraphene-6-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06517

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MLN576

$$$$