General Information of the Compound
Compound ID
CP0058238
Compound Name
3-(9-fluoro-2-(piperidine-1-carbonyl)-1,2,3,4-tetrahydro-[1,4]diazepino[6,7,1-hi]indol-7-yl)-4-(H-imidazo[1,2-a]pyridin-3-yl)-1H-pyrrole-2,5-dione
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Synonyms
3-(9-Fluoro-2-(piperidine-1-carbonyl)-1,2,3,4-tetrahydro-[1,4]diazepino[6,7,1-hi]indol-7-yl)-4-(imidazo[1,2-a]pyridin-3-yl)-1H-pyrrole-2,5-dione
603288-22-8
822M3GYM67
AKOS026750195
AKOS032950045
BC600682
BCP07855
BDBM50150699
CHEMBL362558
CS-1633
DB11913
DTXSID90209085
EX-A2214
FT-0698670
GTPL7958
HY-16294
KB-78238
Kinome_3681
LY 2090314
LY-2090314
LY2090314
LY2090314, &gt
MolPort-035-944-332
NCGC00378942-02
NCGC00378942-05
QC-11735
SB16558
SCHEMBL633455
UNII-822M3GYM67
ZINC3817327
s7063
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Structure
Formula
C28H25FN6O3
Molecular Weight
512.545
Canonical SMILES
Fc1cc2CN(CCn3cc(C4=C(C(=O)NC4=O)c4cnc5ccccn45)c(c1)c23)C(=O)N1CCCCC1
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InChI
InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)
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InChIKey
HRJWTAWVFDCTGO-UHFFFAOYSA-N
CAS
603288-22-8
Physicochemical Property
logP
3.4168
Rotatable Bonds
2
Heavy Atom Count
38
Polar Areas
91.95
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
38

"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: 10029385
SID: 15010990
ChEMBL ID
CHEMBL362558
DrugBank ID
DB11913
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: PT00962, Glycogen synthase kinase-3 beta
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000004 SH-SY5Y
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 0.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.9 nM
2 IC50 = 1.1 nM
3 IC50 = 1.29 nM
Clinical Information about the Compound
Drug 1 ( LY2090314 )
Drug Name LY2090314
Company Eli Lilly
Indication
Acute myeloid leukaemia
Phase 2
Target(s)
Glycogen synthase kinase-3 alpha (GSK-3A)
 Target Info 
Modulator
Glycogen synthase kinase-3 beta (GSK-3B)
 Target Info 
Modulator