COBICISTAT

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC V03AX03
UNII LW2E03M5PG
EPA CompTox DTXSID00143269

Structure

InChI Key ZCIGNRJZKPOIKD-CQXVEOKZSA-N
Smiles CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChI
InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H53N7O5S2
Molecular Weight 776.04
AlogP 6.0
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 19.0
Polar Surface Area 138.02
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 54.0

Pharmacology

Mechanism of Action Action Reference
Cytochrome P450 3A inhibitor INHIBITOR DOI DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 150 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 150 - - -

Target Conservation

Protein: Cytochrome P450 3A
Description: Cytochrome P450 3A4
Organism : Homo sapiens
P08684 ENSG00000160868
Protein: Cytochrome P450 3A
Description: Cytochrome P450 3A5
Organism : Homo sapiens
P20815 ENSG00000106258
Protein: Cytochrome P450 3A
Description: Cytochrome P450 3A7
Organism : Homo sapiens
P24462 ENSG00000160870
Protein: Cytochrome P450 3A
Description: Cytochrome P450 3A43
Organism : Homo sapiens
Q9HB55 ENSG00000021461

Related Entries

Cross References

Resources Reference
ChEBI 72291
ChEMBL CHEMBL2095208
DrugBank DB09065
DrugCentral 4299
FDA SRS LW2E03M5PG
Guide to Pharmacology 7535
PharmGKB PA166165092
PubChem 25151504
SureChEMBL SCHEMBL2736227
ZINC ZINC000085537014
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