General Information of the Compound
Compound ID
CP0405694
Compound Name
2-(3-chloro-4-fluorophenyl)-N-(3,5-difluorophenyl)-1-(pyridin-2-yl)-2,7-diazaspiro[3.5]nonane-7-carboxamide
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Structure
Formula
C25H22ClF3N4O
Molecular Weight
486.925
Canonical SMILES
Fc1cc(F)cc(NC(=O)N2CCC3(CN(C3c3ccccn3)c3ccc(F)c(Cl)c3)CC2)c1
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InChI
InChI=1S/C25H22ClF3N4O/c26-20-14-19(4-5-21(20)29)33-15-25(23(33)22-3-1-2-8-30-22)6-9-32(10-7-25)24(34)31-18-12-16(27)11-17(28)13-18/h1-5,8,11-14,23H,6-7,9-10,15H2,(H,31,34)
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InChIKey
KRDJNRGBYOKCJA-UHFFFAOYSA-N
Physicochemical Property
logP
6.0279
Rotatable Bonds
3
Heavy Atom Count
34
Polar Areas
48.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
34

"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: 49863137
ChEMBL ID
CHEMBL1210564
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: PT04557, Voltage-dependent T-type calcium channel subunit alpha-1H
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 41 nM
   TI
   LI
   LO
   TS