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
Logarithm of the Partition Coefficient (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
ChEBI ID
CHEMBL2436980
TTD ID
D0YQ8V
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.