MACITENTAN

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC C02KX04
UNII Z9K9Y9WMVL
EPA CompTox DTXSID50196063

Structure

InChI Key JGCMEBMXRHSZKX-UHFFFAOYSA-N
Smiles CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChI
InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20Br2N6O4S
Molecular Weight 588.28
AlogP 3.57
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 128.22
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Mechanism of Action Action Reference
Endothelin receptor, ET-A/ET-B antagonist ANTAGONIST FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Endothelin receptor
- 0.5-987 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.5-987 - - -

Related Entries

Cross References

Resources Reference
ChEBI 76607
ChEMBL CHEMBL2103873
DrugBank DB08932
DrugCentral 4809
FDA SRS Z9K9Y9WMVL
Guide to Pharmacology 7352
KEGG D10135
PubChem 16004692
SureChEMBL SCHEMBL1445625
ZINC ZINC000043202140
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