bentamapimod   

GtoPdb Ligand ID: 9926

Synonyms: AS-602801 | AS602801 | PGL-5001 | PGL5001
Compound class: Synthetic organic
Comment: Bentamapimod (a.k.a. PGL-5001 and AS602801) is novel and orally active Jun kinase inhibitor (JNK1= MAPK8 and JNK2= MAPK9). It has shown preclinical efficacy that may be applied to the treatment of endometriotic lesions [1,3]. It also inhibits cancer stem cells in vitro and in vivo [2]. It was originally developed by Merck Seroneo (JNK-I AS602801) and then in-licensed by PregLem and re-named PGL5001 (PGL5 may also be used).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 112.4
Molecular weight 457.16
XLogP 2.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES N#CC(c1nc2c(s1)cccc2)c1ccnc(n1)OCc1ccc(cc1)CN1CCOCC1
Isomeric SMILES N#CC(c1nc2c(s1)cccc2)c1ccnc(n1)OCc1ccc(cc1)CN1CCOCC1
InChI InChI=1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2
InChI Key XCPPIJCBCWUBNT-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
International Nonproprietary Names
INN number INN
8919 bentamapimod
Synonyms
AS-602801 | AS602801 | PGL-5001 | PGL5001
Database Links
CAS Registry No. 848344-36-5 (source: WHO INN record)
ChEMBL Ligand CHEMBL3545213
GtoPdb PubChem SID 363894220
PubChem CID 10195250
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