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8A8

CAT: 0013-GTR19211984-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19211984-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
8A8 is a potent small molecule inhibitor of nitric oxide (NO) with proinflammatory properties, demonstrating an IC50 of 4.7 μM. It effectively suppresses LPS-induced proliferation in HaCaT keratinocytes, making it a useful research tool for studying inflammation and cellular proliferation in dermatological and immunological models.
CAS Number
2766594-12-9
Field of Research
Immunology & Inflammation
Smiles
COC1=CC2=C (C (=C1) OC) C (=O) C (=C (O2) C3=CC (=C (C (=C3) OC) OC) OC) OCC4=CN (N=N4) CCN5CCN (CC5) C (=O) C6=C (C=CC (=C6) Br) Cl
Molecular Formula
C36H37BrClN5O9
Molecular Weight
799.06
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-[[1-[2-[4-(5-Bromo-2-chlorobenzoyl)piperazin-1-yl]ethyl]triazol-4-yl]methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CAS Number2766594-12-9
PubChem CID163196207
IUPAC Name3-[[1-[2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]ethyl]triazol-4-yl]methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
Molecular FormulaC36H37BrClN5O9
Molecular Weight799.1
XLogP4.7
Topological Polar Surface Area136
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count12
Rotatable Bond Count13
Heavy Atom Count52
Formal Charge0
Complexity1230
SMILES
COC1=CC2=C(C(=C1)OC)C(=O)C(=C(O2)C3=CC(=C(C(=C3)OC)OC)OC)OCC4=CN(N=N4)CCN5CCN(CC5)C(=O)C6=C(C=CC(=C6)Br)Cl
InChI
InChI=1S/C36H37BrClN5O9/c1-46-24-17-27(47-2)31-28(18-24)52-33(21-14-29(48-3)34(50-5)30(15-21)49-4)35(32(31)44)51-20-23-19-43(40-39-23)13-10-41-8-11-42(12-9-41)36(45)25-16-22(37)6-7-26(25)38/h6-7,14-19H,8-13,20H2,1-5H3
InChIKey
ZCCFKJQLUHZHFG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-[[1-[2-[4-(5-Bromo-2-chlorobenzoyl)piperazin-1-yl]ethyl]triazol-4-yl]methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CAS: 2766594-12-9
CID: 163196207
Formula: C36H37BrClN5O9
MW: 799.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight799.1
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count12
Rotatable Bond Count13
Exact Mass797.14632
Monoisotopic Mass797.14632
Topological Polar Surface Area136 Ų
Heavy Atom Count52
Formal Charge0
Complexity1230
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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