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(R) -Nepicastat HCl

CAT: 0957-S4926-10mgSize: 10 mgDry Ice: YesHazardous: No
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CAT#:0957-S4926-10mgSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
195881-94-8
Synonyms
RS-25560-198 HCl
Target
Hydroxylase
Applications
Metabolism
Smiles
C1CC2=C (CC1N3C (=CNC3=S) CN) C=C (C=C2F) F.Cl
Molecular Formula
C14H15F2N3S.HCl
Additionnal Information
(R) -Nepicastat HCl (RS-25560-198), the R-enantiomer of Nepicastat HCl, is a potent and selective inhibitor with IC50 of 25.1 nM and 18.3 nM for bovine and human dopamine-β-hydroxylase, with negligible affinity for twelve other enzymes and thirteen neurotransmitter receptors.
Storage Conditions
2 years -80 in solvent

Chemical Information

(R)-Nepicastat HCl
CAS Number195881-94-8
PubChem CID72163099
IUPAC Name4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride
Molecular FormulaC14H16ClF2N3S
Molecular Weight331.8
Topological Polar Surface Area73.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity429
SMILES
C1CC2=C(C[C@@H]1N3C(=CNC3=S)CN)C=C(C=C2F)F.Cl
InChI
InChI=1S/C14H15F2N3S.ClH/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);1H/t10-;/m1./s1
InChIKey
DIPDUAJWNBEVOY-HNCPQSOCSA-N
Chemical Structure
2D Structure
2D structure of (R)-Nepicastat HCl
CAS: 195881-94-8
CID: 72163099
Formula: C14H16ClF2N3S
MW: 331.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight331.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass331.0721527
Monoisotopic Mass331.0721527
Topological Polar Surface Area73.4 Ų
Heavy Atom Count21
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 Count2
Compound Is CanonicalizedYes

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