PHA-408

Ligand id: 9398

Name: PHA-408

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 109.38
Molecular weight 559.19
XLogP 3.63
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
Synonyms
PHA408
Database Links
BindingDB Ligand 50308585
CAS Registry No. 503555-55-3 (source: PubChem)
ChEMBL Ligand CHEMBL592893
PubChem CID 22291652
Search Google for chemical match using the InChIKey ZLEZHGHFWIHCGU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZLEZHGHFWIHCGU
Search UniChem for chemical match using the InChIKey ZLEZHGHFWIHCGU-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZLEZHGHFWIHCGU
Comments
PHA-408 is a selective, ATP-competitive inhibitor of Iκβ kinase β (IKKβ a.k.a. IKK-2; gene symbol IKBKB) [1-2], a drug target for asthma, chronic obstructive pulmonary disease (COPD) and arthritis.