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Zamicastat

CAT: 0931-T13383-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T13383-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1080028-80-3
Target
BCRP, P-gp, Hydroxylase
Related Pathways
Membrane transporter/Ion channel, Neuroscience, Metabolism
Purity
0.9958
Bioactivity
Zamicastat (BIA 5-1058) is an inhibitor of dopamine β-hydroxylase (DBH) and a concentration-dependent dual inhibitor of P-gp and BCRP, with IC50 values of 73.8 μM and 17.0 μM, respectively.
Smiles
Fc1cc(F)c2OC[C@@H](Cc2c1)n1c(CCNCc2ccccc2)c[nH]c1=S
Molecular Formula
C21H21F2N3OS
Molecular Weight
401.47
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-((3R)-6,8-Difluoro-3,4-dihydro-2H-1-benzopyran-3-yl)-1,3-dihydro-5-(2-((phenylmethyl)amino)ethyl)-2H-imidazole-2-thione

Zamicastat has been used in trials studying the treatment of Hypertension and Chronic Heart Failure.

CAS Number1080028-80-3
PubChem CID25052630
IUPAC Name4-[2-(benzylamino)ethyl]-3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione
Molecular FormulaC21H21F2N3OS
Molecular Weight401.5
XLogP3.2
Topological Polar Surface Area68.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity584
SMILES
C1[C@H](COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCNCC4=CC=CC=C4
InChI
InChI=1S/C21H21F2N3OS/c22-16-8-15-9-18(13-27-20(15)19(23)10-16)26-17(12-25-21(26)28)6-7-24-11-14-4-2-1-3-5-14/h1-5,8,10,12,18,24H,6-7,9,11,13H2,(H,25,28)/t18-/m1/s1
InChIKey
ZSSLCFLHEFXANG-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of 1-((3R)-6,8-Difluoro-3,4-dihydro-2H-1-benzopyran-3-yl)-1,3-dihydro-5-(2-((phenylmethyl)amino)ethyl)-2H-imidazole-2-thione
CAS: 1080028-80-3
CID: 25052630
Formula: C21H21F2N3OS
MW: 401.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight401.5
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass401.13733980
Monoisotopic Mass401.13733980
Topological Polar Surface Area68.6 Ų
Heavy Atom Count28
Formal Charge0
Complexity584
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA6557-5Zamicastat
A13672-1Zamicastat 1mg
A13672-25Zamicastat 25mg
A13672-100Zamicastat 100mg
A13672-50Zamicastat 50mg
A13672-10Zamicastat 10mg
A13672-5Zamicastat 5mg
A13672-10mM-DZamicastat 10mM * 1mL in DMSO

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