Mrv1909 12152018182D          

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M  END
> <DATABASE_ID>
DB16290

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](O)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H56N10O15/c1-13(36)29(54)41-22(12-46)32(57)43-26(16(4)49)34(59)45-27(17(5)50)35(60)44-25(15(3)48)33(58)40-21(11-23(37)52)30(55)39-20(10-18-6-8-19(51)9-7-18)31(56)42-24(14(2)47)28(38)53/h6-9,13-17,20-22,24-27,46-51H,10-12,36H2,1-5H3,(H2,37,52)(H2,38,53)(H,39,55)(H,40,58)(H,41,54)(H,42,56)(H,43,57)(H,44,60)(H,45,59)/t13-,14-,15-,16-,17-,20+,21+,22+,24+,25+,26+,27+/m1/s1

> <INCHI_KEY>
AKWRNBWMGFUAMF-ZESMOPTKSA-N

> <FORMULA>
C35H56N10O15

> <MOLECULAR_WEIGHT>
856.888

> <EXACT_MASS>
856.392661143

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9210519989721514

> <JCHEM_AVERAGE_POLARIZABILITY>
83.65893857998196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2R)-2-aminopropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-N-[(1S)-1-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanediamide

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-8.974842248413934

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.112820938137103

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.508133717601941

> <JCHEM_PKA_STRONGEST_BASIC>
8.070731230941696

> <JCHEM_POLAR_SURFACE_AREA>
437.28

> <JCHEM_REFRACTIVITY>
203.25250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16290

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
DAPTA

> <SYNONYMS>
Adaptavir; Peptide t amide, 1(d-ala)

$$$$