General Information of the Compound
Compound ID
CP0154811
Compound Name
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
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Synonyms
1481677-78-4
2-(4,4-Difluoro-1-piperidinyl)-6-methoxy-N-[1-(1-methylethyl)-4-piperidinyl]-7-[3-(1-pyrrolidinyl)propoxy]-4-quinazolinamine
AK547424
AKOS024458509
AOB2595
AS-16721
BC600721
BCP08266
BDBM50442103
Barrett
CHEMBL2441082
CS-5269
EX-A2241
GTPL7017
HY-13980
J-008448
KB-146019
MolPort-035-765-953
NCGC00189140-01
NCGC00189140-02
SB19046
SCHEMBL17372593
UNC 0642
UNC-0642
UNC0642
UNC0642, &gt
ZINC96285772
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Structure
Formula
C29H44F2N6O2
Molecular Weight
546.707
Canonical SMILES
COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)N1CCC(F)(F)CC1
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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)
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InChIKey
RNAMYOYQYRYFQY-UHFFFAOYSA-N
Physicochemical Property
logP
5.0233
Rotatable Bonds
10
Heavy Atom Count
39
Polar Areas
65.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
39

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 53315878
ChEMBL ID
CHEMBL2441082
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01566, Histone-lysine N-methyltransferase EHMT2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000206 PANC-1
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 40 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000111 MDA-MB-231
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 110 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000043 U2OS
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 130 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000048 PC-3
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 130 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 < 2.5 nM
2 IC50 = 220 nM
3 Kd = 230 nM
4 Ki = 3.7 nM
Clinical Information about the Compound
Drug 1 ( UNC0642 )
Drug Name UNC0642
Target(s)
Histone-lysine N-methyltransferase EHMT2 (EHMT2)
 Target Info 
Inhibitor
Euchromatic histone-lysine N-methyltransferase 1 (EHMT1)
 Target Info 
Inhibitor