Mrv1652310201623082D          

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    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11991

> <DATABASE_NAME>
drugbank

> <SMILES>
COC[C@H](NC(=O)[C@H](COC)NC(=O)C1=CN=C(C)S1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)[C@@]1(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/t17-,18-,19-,25+/m0/s1

> <INCHI_KEY>
SWZXEVABPLUDIO-WSZYKNRRSA-N

> <FORMULA>
C25H32N4O7S

> <MOLECULAR_WEIGHT>
532.61

> <EXACT_MASS>
532.19917056

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
53.03063145397911

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-methoxy-2-[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazol-5-yl)formamido]propanamido]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.41302931533333276

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.157061220014576

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.49795950449496

> <JCHEM_PKA_STRONGEST_BASIC>
1.9986747614645943

> <JCHEM_POLAR_SURFACE_AREA>
148.25

> <JCHEM_REFRACTIVITY>
134.3425

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-methoxy-2-[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazol-5-yl)formamido]propanamido]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11991

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Oprozomib

> <SYNONYMS>
Oprozomib

$$$$