Mrv1909 11261904532D          

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M  END
> <DATABASE_ID>
DB03803

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@H](NC(=O)[C@H](OCC1=CC=CC=C1)[C@H](O)[C@@H](O)[C@@H](OCC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)NCC1=NC=CC=C1)C(=O)NCC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C42H52N6O8/c1-27(2)33(39(51)45-23-31-19-11-13-21-43-31)47-41(53)37(55-25-29-15-7-5-8-16-29)35(49)36(50)38(56-26-30-17-9-6-10-18-30)42(54)48-34(28(3)4)40(52)46-24-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1

> <INCHI_KEY>
SVFLQOLSPWURCD-CXPJILFNSA-N

> <FORMULA>
C42H52N6O8

> <MOLECULAR_WEIGHT>
768.8977

> <EXACT_MASS>
768.38466267

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
83.00024657076551

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl-1-{[(pyridin-2-yl)methyl]carbamoyl}propyl]hexanediamide

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.357693982666668

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.042091161545411

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.548978919911699

> <JCHEM_PKA_STRONGEST_BASIC>
4.443414129259138

> <JCHEM_POLAR_SURFACE_AREA>
201.10000000000002

> <JCHEM_REFRACTIVITY>
206.75680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03803

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02235

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,N-[2,5-O-dibenzyl-glucaryl]-DI-[valinyl-aminomethanyl-pyridine]

> <SYNONYMS>
Inhibitor MSA367

$$$$