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MDL 27399

CAT: 0013-GTR19198903-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198903-02Size:50 mg
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Description
MDL 27399 is a small molecule inhibitor of the serine protease cathepsin G, which is released by activated human neutrophils. This compound is a valuable research tool for studying neutrophil-mediated inflammation and tissue damage in both cellular and animal models of disease.
CAS Number
131374-22-6
Field of Research
Protein Biochemistry
Smiles
C ([C@@H] (NC ([C@@H] (NC (CCC (OC) =O) =O) C) =O) C) (=O) N1[C@H] (C (N[C@@H] (CC2=CC=CC=C2) C (OC) =O) =O) CCC1
Molecular Formula
C26H36N4O8
Molecular Weight
532.59
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Mdl 27399

structure given in first source

CAS Number131374-22-6
PubChem CID5487372
IUPAC Namemethyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
Molecular FormulaC26H36N4O8
Molecular Weight532.6
XLogP0.3
Topological Polar Surface Area160
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Heavy Atom Count38
Formal Charge0
Complexity873
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)NC(=O)CCC(=O)OC
InChI
InChI=1S/C26H36N4O8/c1-16(27-21(31)12-13-22(32)37-3)23(33)28-17(2)25(35)30-14-8-11-20(30)24(34)29-19(26(36)38-4)15-18-9-6-5-7-10-18/h5-7,9-10,16-17,19-20H,8,11-15H2,1-4H3,(H,27,31)(H,28,33)(H,29,34)/t16-,17-,19-,20-/m0/s1
InChIKey
IHIOQWRKKWYCIQ-ZULIPRJHSA-N
Chemical Structure
2D Structure
2D structure of Mdl 27399
CAS: 131374-22-6
CID: 5487372
Formula: C26H36N4O8
MW: 532.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight532.6
XLogP30.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Exact Mass532.25331412
Monoisotopic Mass532.25331412
Topological Polar Surface Area160 Ų
Heavy Atom Count38
Formal Charge0
Complexity873
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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