Details of the Drug

General Information of Drug (ID: DMBTPDL)

Drug Name
MS453
Synonyms 2059892-29-2; N-(3-((6,7-dimethoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl)amino)propyl)acrylamide; MS-453
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 385.5
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C20H27N5O3
IUPAC Name
N-[3-[(6,7-dimethoxy-2-pyrrolidin-1-ylquinazolin-4-yl)amino]propyl]prop-2-enamide
Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCCC3)NCCCNC(=O)C=C)OC
InChI
InChI=1S/C20H27N5O3/c1-4-18(26)21-8-7-9-22-19-14-12-16(27-2)17(28-3)13-15(14)23-20(24-19)25-10-5-6-11-25/h4,12-13H,1,5-11H2,2-3H3,(H,21,26)(H,22,23,24)
InChIKey
QTHRXIUTSUVNPH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
129896910
ChEBI ID
CHEMBL4791952
TTD ID
D83QVW
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
SET domain containing 8 (KMT5A) TTGC95K KMT5A_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Epigenetics and beyond: targeting writers of protein lysine methylation to treat disease. Nat Rev Drug Discov. 2021 Apr;20(4):265-286.
2 Structure-Based Design of a Covalent Inhibitor of the SET Domain-Containing Protein 8 (SETD8) Lysine Methyltransferase. J Med Chem. 2016 Nov 10;59(21):9881-9889.