Details of the Drug

General Information of Drug (ID: DM7Y1SO)

• Drug Name: UNC0642
• Synonyms: 1481677-78-4; UNC 0642; UNC-0642; CHEMBL2441082; 2-(4,4-Difluoro-1-piperidinyl)-6-methoxy-N-[1-(1-methylethyl)-4-piperidinyl]-7-[3-(1-pyrrolidinyl)propoxy]-4-quinazolinamine; Barrett; GTPL7017; SCHEMBL17372593; AOB2595; MolPort-035-765-953; EX-A2241; BCP08266; ZINC96285772; BDBM50442103; AKOS024458509; SB19046; CS-5269; NCGC00189140-01; NCGC00189140-02; AS-16721; HY-13980; BC600721; AK547424; UNC0642, > KB-146019; J-008448

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 546.7
  Logarithm of the Partition Coefficient (xlogp); 5.7
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C29H44F2N6O2
  IUPAC Name: 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
  Canonical SMILES: CC(C)N1CCC(CC1)NC2=NC(=NC3=CC(=C(C=C32)OC)OCCCN4CCCC4)N5CCC(CC5)(F)F
  InChI: InChI=1S/C29H44F2N6O2/c1-21(2)36-14-7-22(8-15-36)32-27-23-19-25(38-3)26(39-18-6-13-35-11-4-5-12-35)20-24(23)33-28(34-27)37-16-9-29(30,31)10-17-37/h19-22H,4-18H2,1-3H3,(H,32,33,34)
  InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 53315878
  TTD ID: D0BI4T

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Euchromatic histone-lysine N-methyltransferase 1 (EHMT1)	TTOFXD7	EHMT1_HUMAN	Inhibitor	[1]
Histone-lysine N-methyltransferase EHMT2 (EHMT2)	TTS6RZT	EHMT2_HUMAN	Inhibitor	[1]

References

• [1] Discovery of an in vivo chemical probe of the lysine methyltransferases G9a and GLP. J Med Chem. 2013 Nov 14;56(21):8931-42.