General Information of the Compound
Compound ID
CP0414749
Compound Name
CHEBI:78030
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Synonyms
1243244-14-5
2-(2',3-Dimethyl-[2,4'-bipyridin]-5-yl)-N-(5-(pyrazin-2-yl)pyridin-2-yl)acetamide
2-(2',3-dimethyl-2,4'-bipyridin-5-yl)-N-[5-(pyrazin-2-yl)pyridin-2-yl]acetamide
2140AH
AK165831
AKOS025211913
BBL102809
BCP08495
BDBM50133870
CHEBI:78030
CHEMBL3188386
CS-2807
DB12561
EX-A1402
HMS3653G11
KS-00000SUI
LGK 974
LGK-974
LGK974
MLS006011002
MolPort-029-945-290
NCGC00347950-01
NCGC00347950-07
OR302651
QC-11701
SB19314
SCHEMBL1723611
STL556617
U27F40013Q
UNII-U27F40013Q
WNT-974
ZINC95930187
s7143
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Structure
Formula
C23H20N6O
Molecular Weight
396.454
Canonical SMILES
Cc1cc(ccn1)-c1ncc(CC(=O)Nc2ccc(cn2)-c2cnccn2)cc1C
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InChI
InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)
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InChIKey
XXYGTCZJJLTAGH-UHFFFAOYSA-N
CAS
1243244-14-5
Physicochemical Property
logP
3.79364
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
93.55
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 46926973
SID: 99432728
ChEMBL ID
CHEMBL3188386
DrugBank ID
DB12561
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: PT04787, Protein-serine O-palmitoleoyltransferase porcupine
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000633 TM3
 Cell Line Info 
Mus musculus (Mouse)  1
1
IC50 = 0.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 0.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( LGK974 )
Drug Name LGK974
Indication
Solid tumour/cancer
Phase 1
Solid tumour/cancer
Phase 1
Target(s)
Protein-serine O-palmitoleoyltransferase porcupine (PORCN)
 Target Info 
Inhibitor