tanzisertib   Click here for help

GtoPdb Ligand ID: 9836

Synonyms: CC-930 | CC930 | compound 1 [PMID: 22244937]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Tanzisertib (CC-930) is a potent, selective, and orally active first generation JNK inhibitor [1]. It inhibits JNK1/2 but with a JNK2 bias. Tanzisertib is being investigated for potential antifibrotic activity based on preclinical evidence that JNK enzyme function is required for key steps in the pulmonary fibrotic process. Preventing/reducing fibrosis represents a more favourable treatment modality that offered by current therapies for idiopathic pulmonary fibrosis which delay the loss of lung function but do not stabilise and/or reverse fibrotic tissue damage.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 97.12
Molecular weight 448.18
XLogP 3.2
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC1CCC(CC1)Nc1ncc2c(n1)n(C1COCC1)c(n2)Nc1c(F)cc(cc1F)F
Isomeric SMILES OC1CCC(CC1)Nc1ncc2c(n1)n([C@@H]1COCC1)c(n2)Nc1c(F)cc(cc1F)F
InChI InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12?,13-,14?/m0/s1
InChI Key IBGLGMOPHJQDJB-MOKVOYLWSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
CC-930 | CC930 | compound 1 [PMID: 22244937]
Database Links Click here for help
CAS Registry No. 899805-25-5 (source: PubChem)
ChEMBL Ligand CHEMBL1950289
GtoPdb PubChem SID 363894130
PubChem CID 11597537
Search Google for chemical match using the InChIKey IBGLGMOPHJQDJB-MOKVOYLWSA-N
Search Google for chemicals with the same backbone IBGLGMOPHJQDJB
Search UniChem for chemical match using the InChIKey IBGLGMOPHJQDJB-MOKVOYLWSA-N
Search UniChem for chemicals with the same backbone IBGLGMOPHJQDJB
SynPHARM 84911 (in complex with mitogen-activated protein kinase 10)