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BIBO 3304 Trifluoroacetate

CAT: 1568-C01013-10mM/1mLSize: 10 mm/ 1 mLDry Ice: NoHazardous: No
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CAT#:1568-C01013-10mM/1mLSize:10 mm/ 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
191868-14-1
Synonyms
BIBO-3304 TFA
Target
NPY receptor
Applications
Neuronal Signaling
Smiles
NC (=N) NCCCC (NC (=O) C (C1=CC=CC=C1) C2=CC=CC=C2) C (=O) NCC3=CC=C (CNC (N) =O) C=C3.OC (=O) C (F) (F) F
Molecular Formula
C31H36F3N7O5
Additionnal Information
BIBO 3304 Trifluoroacetate (BIBO-3304 TFA) is a novel neuropeptide Y Y1 receptor (NPY1R) antagonist with IC50 values of 0.38 nM and 0.72 nM for human Y1 receptor and rat Y1 receptor, respectively. BIBO 3304 shows low affinity for the human Y2 receptor, human and rat Y4 receptor as well as for the human and rat Y5 receptor (IC50 values >1000 nM) .
Storage Conditions
3 years -20°C powder

Chemical Information

N-((1R)-1-((((4-(((Aminocarbonyl)amino)methyl)phenyl)methyl)amino)carbonyl)-4-((aminoiminomethyl)amino)butyl)-alpha-phenylbenzeneacetamide 2,2,2-trifluoroacetate (1:1)
CAS Number191868-14-1
PubChem CID5311021
IUPAC Name(2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide;2,2,2-trifluoroacetic acid
Molecular FormulaC31H36F3N7O5
Molecular Weight643.7
Topological Polar Surface Area215
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Heavy Atom Count46
Formal Charge0
Complexity862
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC3=CC=C(C=C3)CNC(=O)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C29H35N7O3.C2HF3O2/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23;3-2(4,5)1(6)7/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39);(H,6,7)/t24-;/m1./s1
InChIKey
FBMCYYWIBYEOST-GJFSDDNBSA-N
Chemical Structure
2D Structure
2D structure of N-((1R)-1-((((4-(((Aminocarbonyl)amino)methyl)phenyl)methyl)amino)carbonyl)-4-((aminoiminomethyl)amino)butyl)-alpha-phenylbenzeneacetamide 2,2,2-trifluoroacetate (1:1)
CAS: 191868-14-1
CID: 5311021
Formula: C31H36F3N7O5
MW: 643.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight643.7
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Exact Mass643.27300176
Monoisotopic Mass643.27300176
Topological Polar Surface Area215 Ų
Heavy Atom Count46
Formal Charge0
Complexity862
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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