General Information of the Compound
Compound ID
CP0287257
Compound Name
8''-chloro-6''-(2-pyridyl)spiro[cyclohexane-1,4''-(1'',2'',3'',4''-tetrahydroquinazoline)]-2''-one
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Structure
Formula
C18H18ClN3O
Molecular Weight
327.815
Canonical SMILES
Clc1cc(cc2c1NC(=O)NC21CCCCC1)-c1ccccn1
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InChI
InChI=1S/C18H18ClN3O/c19-14-11-12(15-6-2-5-9-20-15)10-13-16(14)21-17(23)22-18(13)7-3-1-4-8-18/h2,5-6,9-11H,1,3-4,7-8H2,(H2,21,22,23)
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InChIKey
YLAZOYMBIIKPOA-UHFFFAOYSA-N
Physicochemical Property
logP
4.6965
Rotatable Bonds
1
Heavy Atom Count
23
Polar Areas
54.02
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
23

"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: 10268304
SID: 15273122
ChEMBL ID
CHEMBL361469
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: PT01538, 3',5'-cyclic-AMP phosphodiesterase 4D
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1800 nM
   TI
   LI
   LO
   TS
Protein ID: PT01798, cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 45100 nM
   TI
   LI
   LO
   TS
Protein ID: PT01728, High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 30 nM
   TI
   LI
   LO
   TS