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PHA-408

CAT: 0013-GTR19199796-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199796-01Size:1 mg
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Description
PHA-408 is a potent and selective ATP-competitive small molecule inhibitor targeting IKK-2 (IKKβ) . It is a valuable research tool for studying the NF-κB pathway in cellular models and has been utilized in preclinical in vivo studies of inflammatory and oncological diseases.
CAS Number
503555-55-3
Field of Research
Metabolism Research, Signal Transduction
Smiles
CN1CCN (CC1) c1cc (C (=O) Nc2ccc3CCc4c (nn (c4-c3c2) -c2ccc (F) cc2) C (N) =O) c (Cl) cn1
Molecular Formula
C29H27ClFN7O2
Molecular Weight
560.02
Storage Conditions
-20°C
Notes
For research use only.

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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