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CMI-392

CAT: 0013-GTR19206192-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206192-03Size:100 mg
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Description
CMI-392 is a potent small molecule that inhibits 5-lipoxygenase and antagonizes the platelet-activating factor (PAF) receptor with IC50 values of 100 nM and 10 nM, respectively. This dual activity makes it a useful research tool for investigating inflammatory and allergic pathways in both cellular and animal models of disease.
CAS Number
205654-37-1
Field of Research
Metabolism Research
Smiles
C (NC (N (C) O) =O) C=1C=C (C=C (OC) C1OCCSC2=CC=C (Cl) C=C2) [C@H]3O[C@@H] (CC3) C4=CC (OC) =C (OC) C (OC) =C4
Molecular Formula
C31H37ClN2O8S
Molecular Weight
633.15
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-[[2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]methyl]-1-hydroxy-1-methylurea
CAS Number205654-37-1
PubChem CID6918268
IUPAC Name3-[[2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]methyl]-1-hydroxy-1-methylurea
Molecular FormulaC31H37ClN2O8S
Molecular Weight633.2
XLogP4.9
Topological Polar Surface Area133
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Heavy Atom Count43
Formal Charge0
Complexity826
SMILES
CN(C(=O)NCC1=C(C(=CC(=C1)[C@@H]2CC[C@H](O2)C3=CC(=C(C(=C3)OC)OC)OC)OC)OCCSC4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C31H37ClN2O8S/c1-34(36)31(35)33-18-21-14-19(15-26(37-2)29(21)41-12-13-43-23-8-6-22(32)7-9-23)24-10-11-25(42-24)20-16-27(38-3)30(40-5)28(17-20)39-4/h6-9,14-17,24-25,36H,10-13,18H2,1-5H3,(H,33,35)/t24-,25-/m0/s1
InChIKey
LZVBMKDVEPGGFK-DQEYMECFSA-N
Chemical Structure
2D Structure
2D structure of 3-[[2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]methyl]-1-hydroxy-1-methylurea
CAS: 205654-37-1
CID: 6918268
Formula: C31H37ClN2O8S
MW: 633.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight633.2
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Exact Mass632.1959150
Monoisotopic Mass632.1959150
Topological Polar Surface Area133 Ų
Heavy Atom Count43
Formal Charge0
Complexity826
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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