General Information of the Compound
Compound ID
CP0394539
Compound Name
2-(3-aminopyrrolidin-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
C25H25F6N7
Molecular Weight
537.512
Canonical SMILES
NC1CCN(C1)c1nc2CCN(CCc2c(Nc2ccc(cc2)C(F)(F)F)n1)c1ncccc1C(F)(F)F
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InChI
InChI=1S/C25H25F6N7/c26-24(27,28)15-3-5-17(6-4-15)34-21-18-8-12-37(22-19(25(29,30)31)2-1-10-33-22)13-9-20(18)35-23(36-21)38-11-7-16(32)14-38/h1-6,10,16H,7-9,11-14,32H2,(H,34,35,36)
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InChIKey
MQZNVVGXQUUFML-UHFFFAOYSA-N
Physicochemical Property
logP
4.7954
Rotatable Bonds
4
Heavy Atom Count
38
Polar Areas
83.2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
38

"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: 53321781
ChEMBL ID
CHEMBL1630621
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 = 3700 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 > 5000 nM
   TI
   LI
   LO
   TS