General Information of the Compound
Compound ID
CP0035448
Compound Name
4-((E)-styryl)-pyrimidin-2-ylamine
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Synonyms
125404-04-8
53924-99-5
AKOS000278717
B7629
BDBM50323546
CS-6515
DTXSID00677236
GTPL6235
HY-14419
J-005224
KB-69615
MolPort-018-616-308
PMID20638279C11
TCN 238
TCN238
ZINC58593499
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Structure
Formula
C12H11N3
Molecular Weight
197.241
Canonical SMILES
Nc1nccc(\C=C\c2ccccc2)n1
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InChI
InChI=1S/C12H11N3/c13-12-14-9-8-11(15-12)7-6-10-4-2-1-3-5-10/h1-9H,(H2,13,14,15)/b7-6+
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InChIKey
LNUXNUNUGIHCPA-VOTSOKGWSA-N
Physicochemical Property
logP
2.2292
Rotatable Bonds
2
Heavy Atom Count
15
Polar Areas
51.8
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
15

"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: 46911068
SID: 99372055
ChEMBL ID
CHEMBL1209431
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: PT02199, Metabotropic glutamate receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  2
1
EC50 = 1000 nM
   TI
   LI
   LO
   TS
2
EC50 > 30000 nM
   TI
   LI
   LO
   TS
CL000051 BHK-21 Mesocricetus auratus (Golden hamster)  1
1
EC50 = 1000 nM
   TI
   LI
   LO
   TS
Protein ID: PT02446, Metabotropic glutamate receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 1000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00854, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  2
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
2
IC50 > 30000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01247, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( PMID20638279C11 )
Drug Name PMID20638279C11
Target(s)
Metabotropic glutamate receptor 4 (mGluR4)
Modulator (allosteric modulator)