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
Structure
3D MOL is unavailable 2D MOL
#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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.