General Information of the Compound
Compound ID
CP0508298
Compound Name
N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]naphthalene-2-carboxamide
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Structure
Formula
C27H30N4O2
Molecular Weight
442.563
Canonical SMILES
CC(CNC(=O)c1ccc2ccccc2c1)N1CCC2(CC1)N(CNC2=O)c1ccccc1
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InChI
InChI=1S/C27H30N4O2/c1-20(18-28-25(32)23-12-11-21-7-5-6-8-22(21)17-23)30-15-13-27(14-16-30)26(33)29-19-31(27)24-9-3-2-4-10-24/h2-12,17,20H,13-16,18-19H2,1H3,(H,28,32)(H,29,33)
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InChIKey
MVYHZKGGHALTTJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.3866
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
64.68
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
33

"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: 118722101
ChEMBL ID
CHEMBL3357307
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: PT01943, Phospholipase D1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000817 293/GFP Homo sapiens (Human)  1
1
IC50 = 64 nM
   TI
   LI
   LO
   TS
CL000385 Calu-1 Homo sapiens (Human)  1
1
IC50 = 315 nM
   TI
   LI
   LO
   TS