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HAMI 3379

CAT: 0931-T64205-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T64205-02Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1245653-57-9
Target
LTR, Leukotriene Receptor
Related Pathways
Immunology/Inflammation, GPCR/G Protein
Purity
0.9975
Bioactivity
HAMI 3379 (HAMI3379) is a selective cysteinyl leukotriene receptor 2 (CysLT2) antagonist that dose- and time-dependently attenuates brain damage and inhibits microglial cell inflammation following focal cerebral ischemia in rats and attenuates ischemia-like neuronal damage by inhibiting microglial activation.
Smiles
C(N[C@@H]1C[C@@H](C(O)=O)CCC1)(=O)C2=C(OCCCC3=CC=C(OCCCCOC4CCCCC4)C=C3)C=CC(C(O)=O)=C2
Molecular Formula
C34H45NO8
Molecular Weight
595.72
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-(((1S,3S)-3-Carboxycyclohexyl)carbamoyl)-4-(3-(4-(4-(cyclohexyloxy)butoxy)phenyl)propoxy)benzoic acid
CAS Number1245653-57-9
PubChem CID91523600
IUPAC Name3-[[(1S,3S)-3-carboxycyclohexyl]carbamoyl]-4-[3-[4-(4-cyclohexyloxybutoxy)phenyl]propoxy]benzoic acid
Molecular FormulaC34H45NO8
Molecular Weight595.7
XLogP6.2
Topological Polar Surface Area131
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count16
Heavy Atom Count43
Formal Charge0
Complexity853
SMILES
C1CCC(CC1)OCCCCOC2=CC=C(C=C2)CCCOC3=C(C=C(C=C3)C(=O)O)C(=O)N[C@H]4CCC[C@@H](C4)C(=O)O
InChI
InChI=1S/C34H45NO8/c36-32(35-27-10-6-9-25(22-27)33(37)38)30-23-26(34(39)40)15-18-31(30)43-21-7-8-24-13-16-29(17-14-24)42-20-5-4-19-41-28-11-2-1-3-12-28/h13-18,23,25,27-28H,1-12,19-22H2,(H,35,36)(H,37,38)(H,39,40)/t25-,27-/m0/s1
InChIKey
HRJWSEPIRZRGCL-BDYUSTAISA-N
Chemical Structure
2D Structure
2D structure of 3-(((1S,3S)-3-Carboxycyclohexyl)carbamoyl)-4-(3-(4-(4-(cyclohexyloxy)butoxy)phenyl)propoxy)benzoic acid
CAS: 1245653-57-9
CID: 91523600
Formula: C34H45NO8
MW: 595.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight595.7
XLogP36.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count16
Exact Mass595.31451739
Monoisotopic Mass595.31451739
Topological Polar Surface Area131 Ų
Heavy Atom Count43
Formal Charge0
Complexity853
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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