General Information of the Compound
Compound ID
CP0462628
Compound Name
1-[4-methyl-6-[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]quinazolin-2-yl]piperidine-4-carboxamide
    Show/Hide
Structure
Formula
C24H24F3N5O4
Molecular Weight
503.481
Canonical SMILES
Cc1nc(nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12)N1CCC(CC1)C(N)=O
    Show/Hide
InChI
InChI=1S/C24H24F3N5O4/c1-14-19-12-16(30-21(33)13-35-17-3-5-18(6-4-17)36-24(25,26)27)2-7-20(19)31-23(29-14)32-10-8-15(9-11-32)22(28)34/h2-7,12,15H,8-11,13H2,1H3,(H2,28,34)(H,30,33)
    Show/Hide
InChIKey
JMARNXKZCXBSOK-UHFFFAOYSA-N
Physicochemical Property
logP
3.55602
Rotatable Bonds
7
Heavy Atom Count
36
Polar Areas
119.67
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
36

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 70695855
ChEMBL ID
CHEMBL2016725
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: PT01027, Melanin-concentrating hormone receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  2
1
IC50 = 23 nM
   TI
   LI
   LO
   TS
2
IC50 = 32 nM
   TI
   LI
   LO
   TS