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Neuromuscular-targeting compound 1

CAT: 0804-HY-U00310-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-U00310-01Size:1 mg
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Description
Neuromuscular-targeting compound 1, extracted from patent WO2009099594 A1, Paragraph 0100, is useful in treatment of neuromuscular diseases.
CAS Number
1178978-20-5
UNSPSC
12352005
Target
Others
Type
Reference compound
Related Pathways
Others
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/2H-Imidazo[4,5-b]pyridin-2-one,_6-chloro-1-_1-ethylpropyl_-1,3-dihydro-7-_2H-tetrazol-5-yl_-.html
Solubility
10 mM in DMSO
Smiles
O=C1NC2=NC=C(Cl)C(C3=NNN=N3)=C2N1C(CC)CC
Molecular Formula
C12H14ClN7O
Molecular Weight
307.74
References & Citations
[1]YANG, Zhe, et al. CERTAIN CHEMICAL ENTITIES, COMPOSITIONS AND METHODS. WO2009099594A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

6-chloro-1-pentan-3-yl-7-(2H-tetrazol-5-yl)-3H-imidazo[4,5-b]pyridin-2-one
CAS Number1178978-20-5
PubChem CID44156981
IUPAC Name6-chloro-1-pentan-3-yl-7-(2H-tetrazol-5-yl)-3H-imidazo[4,5-b]pyridin-2-one
Molecular FormulaC12H14ClN7O
Molecular Weight307.74
XLogP1.7
Topological Polar Surface Area99.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity394
SMILES
CCC(CC)N1C2=C(C(=CN=C2NC1=O)Cl)C3=NNN=N3
InChI
InChI=1S/C12H14ClN7O/c1-3-6(4-2)20-9-8(10-16-18-19-17-10)7(13)5-14-11(9)15-12(20)21/h5-6H,3-4H2,1-2H3,(H,14,15,21)(H,16,17,18,19)
InChIKey
LZQYZTTXHOVYAG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-chloro-1-pentan-3-yl-7-(2H-tetrazol-5-yl)-3H-imidazo[4,5-b]pyridin-2-one
CAS: 1178978-20-5
CID: 44156981
Formula: C12H14ClN7O
MW: 307.74
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight307.74
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass307.0948358
Monoisotopic Mass307.0948358
Topological Polar Surface Area99.7 Ų
Heavy Atom Count21
Formal Charge0
Complexity394
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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