General Information of the Compound
Compound ID
CP0515426
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)propanoic acid
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Structure
Formula
C28H31F3N6O3
Molecular Weight
556.589
Canonical SMILES
CC(C)(C(O)=O)c1ccc(Nc2nc(nc3CCN(CCc23)c2ncccc2C(F)(F)F)N2CCOCC2)cc1
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InChI
InChI=1S/C28H31F3N6O3/c1-27(2,25(38)39)18-5-7-19(8-6-18)33-23-20-9-12-36(24-21(28(29,30)31)4-3-11-32-24)13-10-22(20)34-26(35-23)37-14-16-40-17-15-37/h3-8,11H,9-10,12-17H2,1-2H3,(H,38,39)(H,33,34,35)
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InChIKey
UVIIAVDBGUZZMG-UHFFFAOYSA-N
Physicochemical Property
logP
4.438
Rotatable Bonds
6
Heavy Atom Count
40
Polar Areas
103.71
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
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: 52945186
ChEMBL ID
CHEMBL1289608
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 = 120 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 = 1540 nM
   TI
   LI
   LO
   TS