General Information of the Compound
Compound ID
CP0392299
Compound Name
4-bromo-N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide
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Structure
Formula
C24H25BrF3N5O2
Molecular Weight
552.395
Canonical SMILES
CN(C)c1nc(NC2CCC(CC2)NC(=O)c2ccc(Br)cc2OC(F)(F)F)nc2ccccc12
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InChI
InChI=1S/C24H25BrF3N5O2/c1-33(2)21-17-5-3-4-6-19(17)31-23(32-21)30-16-10-8-15(9-11-16)29-22(34)18-12-7-14(25)13-20(18)35-24(26,27)28/h3-7,12-13,15-16H,8-11H2,1-2H3,(H,29,34)(H,30,31,32)
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InChIKey
NTZDCPIPBYWRFF-UHFFFAOYSA-N
Physicochemical Property
logP
5.51
Rotatable Bonds
6
Heavy Atom Count
35
Polar Areas
79.38
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 10231050
ChEMBL ID
CHEMBL181184
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: PT01650, Alpha-2A adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000109 COS-1 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 390 nM
   TI
   LI
   LO
   TS
Protein ID: PT01027, Melanin-concentrating hormone receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 160 nM
   TI
   LI
   LO
   TS
Protein ID: PT01795, Neuropeptide Y receptor type 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000109 COS-1 Chlorocebus aethiops (Green monkey)  1
1
IC50 > 1000 nM
   TI
   LI
   LO
   TS