General Information of the Compound
Compound ID
CP0088382
Compound Name
3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile
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Synonyms
1527473-33-1
3-(4-morpholino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile
3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
3FE
AK174244
AKOS025404704
AOB5482
BC600699
BCP14890
BDBM50059277
BHTWDJBVZQBRKP-UHFFFAOYSA-N
CHEMBL3393348
CS-3553
DA-44137
EX-A560
FT-0700214
GTPL8054
HY-12477
J-690197
MolPort-039-137-476
NCGC00390733-02
PF 06447475
PF-06447475
PF-06447475, &gt
PF06447475
QC-11808
SB17260
SCHEMBL15401353
ZINC210747484
s8202
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Structure
Formula
C17H15N5O
Molecular Weight
305.341
Canonical SMILES
N#Cc1cccc(c1)-c1c[nH]c2ncnc(N3CCOCC3)c12
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InChI
InChI=1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21)
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InChIKey
BHTWDJBVZQBRKP-UHFFFAOYSA-N
Physicochemical Property
logP
2.33318
Rotatable Bonds
2
Heavy Atom Count
23
Polar Areas
77.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 72706840
ChEMBL ID
CHEMBL3393348
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: PT01378, Leucine-rich repeat serine/threonine-protein kinase 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 25 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000025 HEK-293T
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 84 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3 nM
2 IC50 = 11 nM
3 IC50 = 15 nM
Protein ID: PT01150, Serine/threonine-protein kinase 3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 197 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 22 nM
Protein ID: PT01768, Serine/threonine-protein kinase 4
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 154 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( PF-06447475 )
Drug Name PF-06447475
Target(s)
Leucine-rich repeat kinase 2 (LRRK2)
 Target Info 
Inhibitor