Mrv2304 09212317122D          

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M  END
> <DATABASE_ID>
DB18373

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)C[C@H]2CN1C1=NC(=CC=C1C(=O)NS(=O)(=O)C1=CC=CC(NCCC2)=N1)N1C=CC(OCCC2C3(CC3)C22CC2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C32H39N7O4S/c1-30(2)19-21-5-4-16-33-24-6-3-7-27(34-24)44(41,42)37-29(40)22-8-9-25(35-28(22)38(30)20-21)39-17-10-26(36-39)43-18-11-23-31(12-13-31)32(23)14-15-32/h3,6-10,17,21,23H,4-5,11-16,18-20H2,1-2H3,(H,33,34)(H,37,40)/t21-/m0/s1

> <INCHI_KEY>
VCSUIBJKYCVWNF-NRFANRHFSA-N

> <FORMULA>
C32H39N7O4S

> <MOLECULAR_WEIGHT>
617.77

> <EXACT_MASS>
617.278423938

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2356220793552604

> <JCHEM_AVERAGE_POLARIZABILITY>
68.47902691425392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(14S)-8-[3-(2-{dispiro[2.0.2^{4}.1^{3}]heptan-7-yl}ethoxy)-1H-pyrazol-1-yl]-12,12-dimethyl-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.1^{11,14}.0^{5,10}]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione

> <JCHEM_LOGP>
4.680296239006064

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.566921716406769

> <JCHEM_PKA_STRONGEST_BASIC>
4.315485608692051

> <JCHEM_POLAR_SURFACE_AREA>
131.34

> <JCHEM_REFRACTIVITY>
170.15529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(14S)-8-[3-(2-{dispiro[2.0.2^{4}.1^{3}]heptan-7-yl}ethoxy)pyrazol-1-yl]-12,12-dimethyl-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.1^{11,14}.0^{5,10}]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18373

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Vanzacaftor

> <SYNONYMS>
Vanzacaftor; VX-121

$$$$