Mrv1909 03092021512D          

 63 69  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DB13879

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CN(C(=O)[C@@]([H])(NC(=O)O[C@]3([H])CCC[C@@]3([H])OC\C=C\C(F)(F)C3=NC4=C(C=CC=C4)N=C3O1)C(C)(C)C)[C@@]([H])(C2)C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1

> <INCHI_KEY>
MLSQGNCUYAMAHD-ITNVBOSISA-N

> <FORMULA>
C38H46F4N6O9S

> <MOLECULAR_WEIGHT>
838.87

> <EXACT_MASS>
838.298310911

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995394206856912

> <JCHEM_AVERAGE_POLARIZABILITY>
78.88575215057253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,14E,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-13,13-difluoro-24,27-dioxo-2,17,23-trioxa-4,11,25,28-tetraazapentacyclo[26.2.1.0^{3,12}.0^{5,10}.0^{18,22}]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxamide

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
3.9549761359999973

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.119964403304545

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7443631239978403

> <JCHEM_PKA_STRONGEST_BASIC>
-1.196435525666657

> <JCHEM_POLAR_SURFACE_AREA>
195.22

> <JCHEM_REFRACTIVITY>
194.55090000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[({[(1S,2R)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[({2-[(2S)-2-{[(1S)-1-{[(1S)-1-[({[(2S)-1-[(2S)-2-[(2S)-2-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-carbamoylpentyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)methyl]carbamoyl}-2-carbamoylethyl]carbamoyl}pentyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}methyl)carbamoyl]-4-{2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]acetamido}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13879

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Glecaprevir

> <SYNONYMS>
Glécaprévir; Glecaprevir; Glecaprevirum

> <PRODUCTS>
Maviret; Mavyret

$$$$