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5'-Guanidinonaltrindole (TFA)

CAT: 0804-HY-107748ASize: 1 EachDry Ice: NoHazardous: No
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Description
5'-Guanidinonaltrindole TFA is a selective kappa-opioid receptor antagonist with significant opioid antagonist activity. 5'-Guanidinonaltrindole TFA exhibits 5 times the antagonistic potency of the prototypical kappa-opioid receptor antagonist norbinatorphimine in smooth muscle preparations, with a selectivity ratio exceeding 500 times. Binding and functional studies of 5'-Guanidinonaltrindole TFA showed pA (2) values comparable to smooth muscle data. 5'-Guanidinonaltrindole TFA is regarded as a potentially valuable pharmacological tool for studying opioids due to its high selectivity and potency[1].
CAS Number
219655-57-9
Product Name Alternative
5'-GNTI (TFA)
UNSPSC
12352005
Target
Endogenous Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/5-guanidinonaltrindole-tfa.html
Smiles
NC(NC1=CC2=C(NC3=C2C[C@]([C@]4([H])N(CC5CC5)CC6)(O)[C@]76[C@@]3([H])OC8=C(O)C=CC(C4)=C87)C=C1)=N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Molecular Formula
C31H31F6N5O7
Molecular Weight
699.60
References & Citations
[1]5'-Guanidinonaltrindole, a highly selective and potent kappa-opioid receptor antagonist
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Guanidinyl-naltrindole di-trifluoroacetate
CAS Number219655-57-9
PubChem CID9853099
IUPAC Name2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine;bis(2,2,2-trifluoroacetic acid)
Molecular FormulaC31H31F6N5O7
Molecular Weight699.6
Topological Polar Surface Area208
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count3
Heavy Atom Count49
Formal Charge0
Complexity1010
SMILES
C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C=CC(=C8)N=C(N)N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C27H29N5O3.2C2HF3O2/c28-25(29)30-15-4-5-18-16(10-15)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)12-13-1-2-13;2*3-2(4,5)1(6)7/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30);2*(H,6,7)/t20-,24+,26+,27-;;/m1../s1
InChIKey
LGXCKWXJRPYRLW-AWCPWCJTSA-N
Chemical Structure
2D Structure
2D structure of Guanidinyl-naltrindole di-trifluoroacetate
CAS: 219655-57-9
CID: 9853099
Formula: C31H31F6N5O7
MW: 699.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight699.6
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count3
Exact Mass699.21276732
Monoisotopic Mass699.21276732
Topological Polar Surface Area208 Ų
Heavy Atom Count49
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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