Mrv1652310211604292D          

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M  END
> <DATABASE_ID>
DB13054

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N1CCN(CC1)C1=CC=C(CN([C@@H](CC2=CC=CC=C2)C(=O)N2CCN(CC3=CC=C(C=C3)C#N)CC2)C(=O)\C=C\C2=CC=C(C=C2)C(C)(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C47H54N6O3/c1-36(54)50-28-30-51(31-29-50)43-21-16-41(17-22-43)35-53(45(55)23-18-37-14-19-42(20-15-37)47(2,3)4)44(32-38-8-6-5-7-9-38)46(56)52-26-24-49(25-27-52)34-40-12-10-39(33-48)11-13-40/h5-23,44H,24-32,34-35H2,1-4H3/b23-18+/t44-/m0/s1

> <INCHI_KEY>
BQZUYCCCNXOADJ-TVNMEPFQSA-N

> <FORMULA>
C47H54N6O3

> <MOLECULAR_WEIGHT>
750.988

> <EXACT_MASS>
750.425739623

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
86.07337054264072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-{[4-(4-acetylpiperazin-1-yl)phenyl]methyl}-3-(4-tert-butylphenyl)-N-[(2S)-1-{4-[(4-cyanophenyl)methyl]piperazin-1-yl}-1-oxo-3-phenylpropan-2-yl]prop-2-enamide

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
6.999255261666669

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.93270089378345

> <JCHEM_PKA_STRONGEST_BASIC>
6.345835920669157

> <JCHEM_POLAR_SURFACE_AREA>
91.20000000000002

> <JCHEM_REFRACTIVITY>
225.90129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-{[4-(4-acetylpiperazin-1-yl)phenyl]methyl}-3-(4-tert-butylphenyl)-N-[(2S)-1-{4-[(4-cyanophenyl)methyl]piperazin-1-yl}-1-oxo-3-phenylpropan-2-yl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13054

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ACT-451840

$$$$