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Ro 0437626

CAT: 0607-B6964-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-B6964-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
P2X1 purinergic receptor antagonist
CAS Number
134362-79-1
Product Name Alternative
N-((R)-1-(((2S,3R,4R)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl)amino)-1-oxo-3-(thiazol-4-yl)propan-2-yl)-1H-benzo[d]imidazole-2-carboxamide
Field of Research
Membrane Transporter Ion Channel P2X purinergic receptor
Purity
0.98
Form
White solid
Solubility
<52.57mg/ml in ethanol; <52.57mg/ml in DMSO
Smiles
O[C@@H]([C@@H]([C@H](CC1CCCCC1)NC([C@@H](CC2=CSC=N2)NC(C3=NC4=CC=CC=C4N3)=O)=O)O)C5CC5
Molecular Formula
C27H35N5O4S
Molecular Weight
525.66
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

N-[(1R)-2-[[(1S,2R,3S)-1-(Cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]amino]-2-oxo-1-(thiazol-4-ylmethyl)ethyl]-1H-benzo[D]imidazole-2-carboxamide
CAS Number134362-79-1
PubChem CID11663667
IUPAC NameN-[(2R)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1H-benzimidazole-2-carboxamide
Molecular FormulaC27H35N5O4S
Molecular Weight525.7
XLogP4.2
Topological Polar Surface Area168
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count37
Formal Charge0
Complexity780
SMILES
C1CCC(CC1)C[C@@H]([C@H]([C@H](C2CC2)O)O)NC(=O)[C@@H](CC3=CSC=N3)NC(=O)C4=NC5=CC=CC=C5N4
InChI
InChI=1S/C27H35N5O4S/c33-23(17-10-11-17)24(34)21(12-16-6-2-1-3-7-16)31-26(35)22(13-18-14-37-15-28-18)32-27(36)25-29-19-8-4-5-9-20(19)30-25/h4-5,8-9,14-17,21-24,33-34H,1-3,6-7,10-13H2,(H,29,30)(H,31,35)(H,32,36)/t21-,22+,23-,24+/m0/s1
InChIKey
JHRSGCIIDRWHCD-UARRHKHWSA-N
Chemical Structure
2D Structure
2D structure of N-[(1R)-2-[[(1S,2R,3S)-1-(Cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]amino]-2-oxo-1-(thiazol-4-ylmethyl)ethyl]-1H-benzo[D]imidazole-2-carboxamide
CAS: 134362-79-1
CID: 11663667
Formula: C27H35N5O4S
MW: 525.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight525.7
XLogP34.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass525.24097579
Monoisotopic Mass525.24097579
Topological Polar Surface Area168 Ų
Heavy Atom Count37
Formal Charge0
Complexity780
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

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