Mrv1909 11302218192D          

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M  END
> <DATABASE_ID>
DBSALT003311

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCC1=CC=CC=C1)C(=O)N[C@@H](C(=O)OCC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H35N3O6S.ClH/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20;/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32);1H/t21-,22-,24+;/m0./s1

> <INCHI_KEY>
XJDYQYNYISTAMO-GFDYFVENSA-N

> <FORMULA>
C27H36ClN3O6S

> <MOLECULAR_WEIGHT>
566.11

> <EXACT_MASS>
565.2013348

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6041066179854876

> <JCHEM_AVERAGE_POLARIZABILITY>
56.39917999175962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2S)-2-amino-4-{[(1R)-2-(benzylsulfanyl)-1-{[(1R)-2-ethoxy-2-oxo-1-phenylethyl]carbamoyl}ethyl]carbamoyl}butanoate hydrochloride

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.4244255019999996

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.161122183745784

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.754051729672229

> <JCHEM_PKA_STRONGEST_BASIC>
7.183568832054293

> <JCHEM_POLAR_SURFACE_AREA>
136.82

> <JCHEM_REFRACTIVITY>
141.82099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(10R,11R,15R,16S)-16-{[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-12-oxo-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-10-yl]-2,6-dimethoxyphenyl (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003311

> <NAME>
Ezatiostat hydrochloride

> <DRUG_DRUGBANK_ID>
DB05460

> <DRUG_NAME>
Ezatiostat

> <CAS_NUMBER>
286942-97-0

> <UNII>
D59N834676

$$$$