General Information of the Compound
Compound ID
CP0497654
Compound Name
2-methyl-2-(4-(2-morpholino-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-ylamino)phenyl)propanenitrile
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Structure
Formula
C28H30F3N7O
Molecular Weight
537.59
Canonical SMILES
CC(C)(C#N)c1ccc(Nc2nc(nc3CCN(CCc23)c2ncccc2C(F)(F)F)N2CCOCC2)cc1
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InChI
InChI=1S/C28H30F3N7O/c1-27(2,18-32)19-5-7-20(8-6-19)34-24-21-9-12-37(25-22(28(29,30)31)4-3-11-33-25)13-10-23(21)35-26(36-24)38-14-16-39-17-15-38/h3-8,11H,9-10,12-17H2,1-2H3,(H,34,35,36)
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InChIKey
OEFUXFGUSUQBHB-UHFFFAOYSA-N
Physicochemical Property
logP
4.87698
Rotatable Bonds
5
Heavy Atom Count
39
Polar Areas
90.2
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
39

"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: 52942705
ChEMBL ID
CHEMBL1289266
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 = 20 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 = 40 nM
   TI
   LI
   LO
   TS