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Anti-inflammatory agent 92

CAT: 0804-HY-159157Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-159157Size:1 Each
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Description
Anti-inflammatory agent 92 (compound LD4) is a porphyrin derivative. Anti-inflammatory agent 92 has anti-inflammatory properties. Anti-inflammatory agent 92 can alleviate ulcerative colitis by inhibiting the STAT3-EPHX2 axis[1].
CAS Number
1609387-77-0
UNSPSC
12352005
Target
STAT
Type
Reference compound
Related Pathways
JAK/STAT Signaling; Stem Cell/Wnt
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/anti-inflammatory-agent-92.html
Smiles
O=C([C@@H](N)CCCCN)NC(C=C1)=CC=C1/C(C(C=C/2)=NC2=C3\C4=CC=C(NC([C@@H](N)CCCCN)=O)C=C4)=C(N/5)\C=CC5=C(C6=CC=C(NC([C@@H](N)CCCCN)=O)C=C6)\C7=N/C(C=C7)=C(C8=CC=C(NC([C@@H](N)CCCCN)=O)C=C8)\C9=CC=C3N9
Molecular Formula
C68H82N16O4
Molecular Weight
1187.48
References & Citations
[1]Xu B, et al. Inhibition of the STAT3-EPHX2 axis promotes regression of ulcerative colitis by treatment with novel porphyrin derivative. Bioorg Chem. 2024 Sep;150:107579.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
STAT3

Chemical Information

Anti-inflammatory agent 92
CAS Number1609387-77-0
PubChem CID136961524
IUPAC Name(2S)-2,6-diamino-N-[4-[10,15,20-tris[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexanamide
Molecular FormulaC68H82N16O4
Molecular Weight1187.5
XLogP4.1
Topological Polar Surface Area382
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count14
Rotatable Bond Count28
Heavy Atom Count88
Formal Charge0
Complexity1820
SMILES
C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)NC(=O)[C@H](CCCCN)N)C8=CC=C(C=C8)NC(=O)[C@H](CCCCN)N)C=C4)C9=CC=C(C=C9)NC(=O)[C@H](CCCCN)N)N3)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C68H82N16O4/c69-37-5-1-9-49(73)65(85)77-45-21-13-41(14-22-45)61-53-29-31-55(81-53)62(42-15-23-46(24-16-42)78-66(86)50(74)10-2-6-38-70)57-33-35-59(83-57)64(44-19-27-48(28-20-44)80-68(88)52(76)12-4-8-40-72)60-36-34-58(84-60)63(56-32-30-54(61)82-56)43-17-25-47(26-18-43)79-67(87)51(75)11-3-7-39-71/h13-36,49-52,81,84H,1-12,37-40,69-76H2,(H,77,85)(H,78,86)(H,79,87)(H,80,88)/t49-,50-,51-,52-/m0/s1
InChIKey
SWUBGXCCHOOZOM-CFOCFGCLSA-N
Chemical Structure
2D Structure
2D structure of Anti-inflammatory agent 92
CAS: 1609387-77-0
CID: 136961524
Formula: C68H82N16O4
MW: 1187.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1187.5
XLogP34.1
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count14
Rotatable Bond Count28
Exact Mass1186.67049516
Monoisotopic Mass1186.67049516
Topological Polar Surface Area382 Ų
Heavy Atom Count88
Formal Charge0
Complexity1820
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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