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Nepicastat

CAT: 0931-T60633-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T60633-02Size:50 mg
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CAS Number
173997-05-2
Target
Others, Hydroxylase
Related Pathways
Metabolism, Others
Bioactivity
Nepicastat (SYN117) is a selective, potent, and orally active dopamine-beta-hydroxylase inhibitor capable of crossing the blood-brain barrier (BBB), producing concentration-dependent inhibition of bovine and human dopamine-beta-hydroxylase with IC50s of 8.5 nM and 9 nM [1] [2] [3].
Smiles
C(N)C=1N([C@@H]2CC=3C(CC2)=C(F)C=C(F)C3)C(=S)NC1
Molecular Formula
C14H15F2N3S
Molecular Weight
295.35
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Nepicastat

Nepicastat is a member of the class of 1,3-dihydroimidazole-2-thiones that is 1,3-dihydro-2H-imidazole-2-thione in which one of the nitrogens is substituted by a 5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl group while the carbon adjacent to it is substituted by an aminomethyl group (the S enantiomer). It is a potent and selective inhibitor of both bovine and human dopamine beta-hydroxylase, an enzyme that catalyzes the conversion of dopamine to norepinephrine. It has a role as an EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor. It is a member of 1,3-dihydroimidazole-2-thiones, a member of tetralins, an organofluorine compound and a primary amino compound.

CAS Number173997-05-2
PubChem CID9796181
IUPAC Name4-(aminomethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione
Molecular FormulaC14H15F2N3S
Molecular Weight295.35
XLogP1.4
Topological Polar Surface Area73.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity429
SMILES
C1CC2=C(C[C@H]1N3C(=CNC3=S)CN)C=C(C=C2F)F
InChI
InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1
InChIKey
YZZVIKDAOTXDEB-JTQLQIEISA-N
Chemical Structure
2D Structure
2D structure of Nepicastat
CAS: 173997-05-2
CID: 9796181
Formula: C14H15F2N3S
MW: 295.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight295.35
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass295.09547499
Monoisotopic Mass295.09547499
Topological Polar Surface Area73.4 Ų
Heavy Atom Count20
Formal Charge0
Complexity429
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
474143Nepicastat
HY-13289A-01Nepicastat (hydrochloride)
sc-364548ANepicastat hydrochloride
A10637-50Nepicastat 50mg
A10637-10Nepicastat 10mg
MBS386082-01Nepicastat HCl
A10637-5Nepicastat 5mg
A10637-100Nepicastat 100mg
414330Nepicastat Free Base
MBS3607405-01(R)-Nepicastat HCl

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