General Information of the Compound
Compound ID
CP0465882
Compound Name
2-(4-(4-(4-(trifluoromethyl)phenylamino)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-2-yl)piperazin-1-yl)ethanol
    Show/Hide
Structure
Formula
C27H29F6N7O
Molecular Weight
581.565
Canonical SMILES
OCCN1CCN(CC1)c1nc2CCN(CCc2c(Nc2ccc(cc2)C(F)(F)F)n1)c1ncccc1C(F)(F)F
    Show/Hide
InChI
InChI=1S/C27H29F6N7O/c28-26(29,30)18-3-5-19(6-4-18)35-23-20-7-10-39(24-21(27(31,32)33)2-1-9-34-24)11-8-22(20)36-25(37-23)40-14-12-38(13-15-40)16-17-41/h1-6,9,41H,7-8,10-17H2,(H,35,36,37)
    Show/Hide
InChIKey
DGBYTQSMHNWONG-UHFFFAOYSA-N
Physicochemical Property
logP
4.3723
Rotatable Bonds
6
Heavy Atom Count
41
Polar Areas
80.65
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
41

"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: 53321779
ChEMBL ID
CHEMBL1630618
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: PT02183, Transient receptor potential cation channel subfamily V member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 498 nM
   TI
   LI
   LO
   TS
Protein ID: PT01914, Transient receptor potential cation channel subfamily V member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1161 nM
   TI
   LI
   LO
   TS