Details of the Drug

General Information of Drug (ID: DM5AMFV)

Drug Name
MS012
Synonyms
CHEMBL4086403; 2089617-83-2 (free base); N2-hexyl-6,7-dimethoxy-N4-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine; BDBM50501525; N~2~-hexyl-6,7-dimethoxy-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
Indication
Disease Entry ICD 11 Status REF
Inflammation 1A00-CA43.1 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 401.5
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C22H35N5O2
IUPAC Name
2-N-hexyl-6,7-dimethoxy-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
Canonical SMILES
CCCCCCNC1=NC2=CC(=C(C=C2C(=N1)NC3CCN(CC3)C)OC)OC
InChI
InChI=1S/C22H35N5O2/c1-5-6-7-8-11-23-22-25-18-15-20(29-4)19(28-3)14-17(18)21(26-22)24-16-9-12-27(2)13-10-16/h14-16H,5-13H2,1-4H3,(H2,23,24,25,26)
InChIKey
ZYNUWSFRZCRKSN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
137348638
ChEBI ID
CHEMBL4086403
TTD ID
DJ1Q9B
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone-lysine N-methyltransferase EHMT2 (EHMT2) TTS6RZT EHMT2_HUMAN Inhibitor [1]
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.