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VCP746

CAT: 0931-T70421-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T70421-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1582751-84-5
Target
Others
Related Pathways
Others
Bioactivity
VCP-746 is a potent adenosine A2B receptor agonist that stimulates anti-fibrotic signalling. VCP746 reduces hypertrophy in a rat neonatal cardiac myocyte model. VCP746 is a hybrid molecule consisting of an adenosine moiety linked to an adenosine A1 receptor (A1AR) allosteric modulator moiety. At the A1AR, VCP746 mediated cardioprotection in the absence of haemodynamic side effects such as bradycardia.
Smiles
C(=O)(C=1C(=C(SC1N)C2=CC=C(C(NCCCCCCNC3=C4C(N(C=N4)[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)=NC=N3)=O)C=C2)C6=CC(C(F)(F)F)=CC=C6)C7=CC=CC=C7
Molecular Formula
C41H40F3N7O6S
Molecular Weight
815.86
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-(5-Amino-4-benzoyl-3-(3-(trifluoromethyl)phenyl)thiophen-2-yl)-N-(6-((9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-yl)amino)hexyl)benzamide
CAS Number1582751-84-5
PubChem CID71657835
IUPAC Name4-[5-amino-4-benzoyl-3-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-N-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]benzamide
Molecular FormulaC41H40F3N7O6S
Molecular Weight815.9
XLogP6.6
Topological Polar Surface Area226
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count15
Heavy Atom Count58
Formal Charge0
Complexity1350
SMILES
C1=CC=C(C=C1)C(=O)C2=C(SC(=C2C3=CC(=CC=C3)C(F)(F)F)C4=CC=C(C=C4)C(=O)NCCCCCCNC5=C6C(=NC=N5)N(C=N6)[C@H]7[C@@H]([C@@H]([C@H](O7)CO)O)O)N
InChI
InChI=1S/C41H40F3N7O6S/c42-41(43,44)27-12-8-11-26(19-27)29-30(32(53)23-9-4-3-5-10-23)36(45)58-35(29)24-13-15-25(16-14-24)39(56)47-18-7-2-1-6-17-46-37-31-38(49-21-48-37)51(22-50-31)40-34(55)33(54)28(20-52)57-40/h3-5,8-16,19,21-22,28,33-34,40,52,54-55H,1-2,6-7,17-18,20,45H2,(H,47,56)(H,46,48,49)/t28-,33-,34-,40-/m1/s1
InChIKey
XLCQNEBOQXQNGA-IYRWRCLLSA-N
Chemical Structure
2D Structure
2D structure of 4-(5-Amino-4-benzoyl-3-(3-(trifluoromethyl)phenyl)thiophen-2-yl)-N-(6-((9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-yl)amino)hexyl)benzamide
CAS: 1582751-84-5
CID: 71657835
Formula: C41H40F3N7O6S
MW: 815.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight815.9
XLogP36.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count15
Exact Mass815.27128768
Monoisotopic Mass815.27128768
Topological Polar Surface Area226 Ų
Heavy Atom Count58
Formal Charge0
Complexity1350
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5812962VCP746

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