General Information of the Compound
Compound ID
CP0394538
Compound Name
2-(4-ethylpiperazin-1-yl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
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Structure
Formula
C27H29F6N7
Molecular Weight
565.566
Canonical SMILES
CCN1CCN(CC1)c1nc2CCN(CCc2c(Nc2ccc(cc2)C(F)(F)F)n1)c1ncccc1C(F)(F)F
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InChI
InChI=1S/C27H29F6N7/c1-2-38-14-16-40(17-15-38)25-36-22-10-13-39(24-21(27(31,32)33)4-3-11-34-24)12-9-20(22)23(37-25)35-19-7-5-18(6-8-19)26(28,29)30/h3-8,11H,2,9-10,12-17H2,1H3,(H,35,36,37)
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InChIKey
HGCCDPILHOOZPK-UHFFFAOYSA-N
Physicochemical Property
logP
5.3999
Rotatable Bonds
5
Heavy Atom Count
40
Polar Areas
60.42
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
40

"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: 53319221
ChEMBL ID
CHEMBL1630297
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 = 132 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 = 506 nM
   TI
   LI
   LO
   TS