URMC-099   

GtoPdb Ligand ID: 8106

Synonyms: compound 1 [PMID 24044867] [1]
Compound class: Synthetic organic
Comment: URMC-099 is an orally bioavailable, brain penetrant inhibitor of mixed lineage kinase 3 (MLK3) and leucine-rich repeat kinase 2 (LRRK2) [1]. URMC-099 is being investigated as a lead compound with a novel mechanism of action for the treatment of Parkinson's disease and HIV-1 associated neurocognitive disorders (HAND).
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 50.95
Molecular weight 421.23
XLogP 5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CN1CCN(CC1)Cc1ccc(cc1)c1cnc2c(c1)c(c[nH]2)c1ccc2c(c1)cc[nH]2
Isomeric SMILES CN1CCN(CC1)Cc1ccc(cc1)c1cnc2c(c1)c(c[nH]2)c1ccc2c(c1)cc[nH]2
InChI InChI=1S/C27H27N5/c1-31-10-12-32(13-11-31)18-19-2-4-20(5-3-19)23-15-24-25(17-30-27(24)29-16-23)21-6-7-26-22(14-21)8-9-28-26/h2-9,14-17,28H,10-13,18H2,1H3,(H,29,30)
InChI Key QKKIWEILHCXECO-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-(1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
Synonyms
compound 1 [PMID 24044867] [1]
Database Links
CAS Registry No. 1229582-33-5
ChEMBL Ligand CHEMBL2436978
GtoPdb PubChem SID 249565786
PubChem CID 54764565
Search Google for chemical match using the InChIKey QKKIWEILHCXECO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QKKIWEILHCXECO
Search UniChem for chemical match using the InChIKey QKKIWEILHCXECO-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone QKKIWEILHCXECO