Mrv1909 11061921352D          

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M  END
> <DATABASE_ID>
DB01721

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@@H]1[C@H](O)CC2=CC=CC=C12)C(=O)[C@H](C[C@H](O)CN1CCN(CC2=CC3=C(OCO3)C=C2)C[C@H]1C(=O)N([H])C(C)(C)C)[C@H](C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H50N4O6/c1-25(27-10-6-5-7-11-27)31(37(46)40-36-30-13-9-8-12-28(30)19-33(36)45)20-29(44)22-43-17-16-42(23-32(43)38(47)41-39(2,3)4)21-26-14-15-34-35(18-26)49-24-48-34/h5-15,18,25,29,31-33,36,44-45H,16-17,19-24H2,1-4H3,(H,40,46)(H,41,47)/t25-,29+,31-,32+,33-,36+/m1/s1

> <INCHI_KEY>
MJIRDPUZGGHJMX-XPYHLXFLSA-N

> <FORMULA>
C39H50N4O6

> <MOLECULAR_WEIGHT>
670.851

> <EXACT_MASS>
670.373035346

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
74.64246536166412

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-[(2H-1,3-benzodioxol-5-yl)methyl]-N-tert-butyl-1-[(2S,4R)-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-4-[(1S)-1-phenylethyl]butyl]piperazine-2-carboxamide

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.937855849

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.176847708224763

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.027499316036387

> <JCHEM_PKA_STRONGEST_BASIC>
6.899944980746421

> <JCHEM_POLAR_SURFACE_AREA>
123.6

> <JCHEM_REFRACTIVITY>
188.36649999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01721

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03261

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-hydroxy-1-indanyl]-5-[(2-tertiarybutylaminocarbonyl)-4(benzo[1,3]dioxol-5-ylmethyl)-piperazino]-4-hydroxy-2-(1-phenylethyl)-pentanamide

> <SYNONYMS>
Analogue of indinavir drug

$$$$