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TRPV1 antagonist 5

CAT: 0804-HY-111218Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-111218Size:1 mg
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Description
TRPV1 antagonist 5 (compound 1) is a potent TRPV1 antagonist[1].
CAS Number
878811-00-8
UNSPSC
12352005
Target
TRP Channel
Type
Reference compound
Related Pathways
Membrane Transporter/Ion Channel; Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/trpv1-antagonist-5.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=CC(C)=C(N2C[C@@H](C)N(C3=NC(N4[C@H](C)CCC4)=NC(C5=CC=C(F)C=C5)=C3)CC2)N=C1)O
Molecular Formula
C27H31FN6O2
Molecular Weight
490.57
References & Citations
[1]Lee JH, et al. Scalable Synthesis of TRPV1 Antagonist Bipyridinyl Benzimidazole Derivative via the Suzuki-Miyaura Reaction and Selective SeO2 Oxidation. Molecules. 2023 Jan 13;28 (2) :836.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
TRPV1

Chemical Information

MK-2295 free base
CAS Number878811-00-8
PubChem CID11670376
IUPAC Name6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
Molecular FormulaC27H31FN6O2
Molecular Weight490.6
XLogP5
Topological Polar Surface Area85.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity752
SMILES
C[C@@H]1CCCN1C2=NC(=CC(=N2)N3CCN(C[C@H]3C)C4=NC=C(C=C4C)C(=O)O)C5=CC=C(C=C5)F
InChI
InChI=1S/C27H31FN6O2/c1-17-13-21(26(35)36)15-29-25(17)32-11-12-33(19(3)16-32)24-14-23(20-6-8-22(28)9-7-20)30-27(31-24)34-10-4-5-18(34)2/h6-9,13-15,18-19H,4-5,10-12,16H2,1-3H3,(H,35,36)/t18-,19-/m1/s1
InChIKey
ZCCXMOUUPUIVNZ-RTBURBONSA-N
Chemical Structure
2D Structure
2D structure of MK-2295 free base
CAS: 878811-00-8
CID: 11670376
Formula: C27H31FN6O2
MW: 490.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.6
XLogP35
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass490.24925241
Monoisotopic Mass490.24925241
Topological Polar Surface Area85.7 Ų
Heavy Atom Count36
Formal Charge0
Complexity752
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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