Details of the Drug

General Information of Drug (ID: DML4KMP)

Drug Name
PMID24044867C8
Synonyms GTPL8195; BDBM50441572
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 399.4
Topological Polar Surface Area (xlogp) 4.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C24H21N3O3
IUPAC Name
3-(1H-indol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2=CC3=C(NC=C3C4=CC5=C(C=C4)NC=C5)N=C2
InChI
InChI=1S/C24H21N3O3/c1-28-21-10-16(11-22(29-2)23(21)30-3)17-9-18-19(13-27-24(18)26-12-17)14-4-5-20-15(8-14)6-7-25-20/h4-13,25H,1-3H3,(H,26,27)
InChIKey
UQHKXSZPEUNUDH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46236221
TTD ID
D0YQ8V

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Mixed lineage kinase 3 (MAP3K11) TTETX6Q M3K11_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Discovery, synthesis, and characterization of an orally bioavailable, brain penetrant inhibitor of mixed lineage kinase 3. J Med Chem. 2013 Oct 24;56(20):8032-48.
2 Mixed-lineage kinase 1 and mixed-lineage kinase 3 subtype-selective dihydronaphthyl[3,4-a]pyrrolo[3,4-c]carbazole-5-ones: optimization, mixed-linea... J Med Chem. 2008 Sep 25;51(18):5680-9.
3 Pharmacological inhibitors of MAPK pathways. Trends Pharmacol Sci. 2002 Jan;23(1):40-5.