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
TTD ID
D83QVW

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.