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PHA 408

CAT: 0804-HY-14180-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-14180-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PHA 408 (PHA-408) is a potent, selective and orally active IκB kinase-2 (IKK-2) inhibitor. PHA 408 is a powerful anti-inflammatory agent against lipopolysaccharide (LPS) - and cigarette smoke (CS) -mediated lung inflammation[1].
CAS Number
503555-55-3
UNSPSC
12352005
Hazard Statement
H315, H319, H335
Target
IKK
Type
Reference compound
Related Pathways
NF-κB
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/pha-408.html
Purity
99.40
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
O=C(C1=NN(C2=CC=C(F)C=C2)C3=C1CCC4=CC=C(NC(C5=C(Cl)C=NC(N6CCN(C)CC6)=C5)=O)C=C43)N
Molecular Formula
C29H27ClFN7O2
Molecular Weight
560.02
Precautions
H315, H319, H335
References & Citations
[1]Rajendrasozhan S, et al. Anti-inflammatory effect of a selective IkappaB kinase-beta inhibitor in rat lung in response to LPS and cigarette smoke. Pulm Pharmacol Ther. 2010 Jun;23 (3) :172-81.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
IKK-β

Chemical Information

Pha-408

an IKK-2 antagonist; structure in first source

CAS Number503555-55-3
PubChem CID22291652
IUPAC Name8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
Molecular FormulaC29H27ClFN7O2
Molecular Weight560.0
XLogP3.8
Topological Polar Surface Area109
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count40
Formal Charge0
Complexity915
SMILES
CN1CCN(CC1)C2=NC=C(C(=C2)C(=O)NC3=CC4=C(CCC5=C4N(N=C5C(=O)N)C6=CC=C(C=C6)F)C=C3)Cl
InChI
InChI=1S/C29H27ClFN7O2/c1-36-10-12-37(13-11-36)25-15-23(24(30)16-33-25)29(40)34-19-6-2-17-3-9-21-26(28(32)39)35-38(27(21)22(17)14-19)20-7-4-18(31)5-8-20/h2,4-8,14-16H,3,9-13H2,1H3,(H2,32,39)(H,34,40)
InChIKey
ZLEZHGHFWIHCGU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pha-408
CAS: 503555-55-3
CID: 22291652
Formula: C29H27ClFN7O2
MW: 560.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight560.0
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass559.1898790
Monoisotopic Mass559.1898790
Topological Polar Surface Area109 Ų
Heavy Atom Count40
Formal Charge0
Complexity915
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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