General Information of the Compound
Compound ID
CP0388283
Compound Name
4-chloro-2-(2-imidazolin-2-ylamino)isoindoline
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Structure
Formula
C11H13ClN4
Molecular Weight
236.706
Canonical SMILES
Clc1cccc2CN(Cc12)N=C1NCCN1
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InChI
InChI=1S/C11H13ClN4/c12-10-3-1-2-8-6-16(7-9(8)10)15-11-13-4-5-14-11/h1-3H,4-7H2,(H2,13,14,15)
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InChIKey
OYLPBTPLAUXYTB-UHFFFAOYSA-N
Physicochemical Property
logP
1.1194
Rotatable Bonds
1
Heavy Atom Count
16
Polar Areas
39.66
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
16

"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: 131284
ChEMBL ID
CHEMBL1162356
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: PT02100, Nischarin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000868 PC12 Rattus norvegicus (Rat)  2
1
Ki = 6.918 nM
   TI
   LI
   LO
   TS
2
Ki = 28.18 nM
   TI
   LI
   LO
   TS