General Information of the Compound
Compound ID
CP0019668
Compound Name
US10307413, Compound 208
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Synonyms
(S)-6-((1-acetylpiperidin-4-yl)amino)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)pyrimidine-4-carboxamide
1616392-22-3
6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
AKOS030528008
AS-53150
BDBM178166
CS-6451
GSK3326595
GSK3326595(EPZ015938)
HY-101563
JLCCNYVTIWRPIZ-NRFANRHFSA-N
MolPort-044-813-754
SCHEMBL15825290
US9675614, 208
ZINC220119494
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Structure
Formula
C24H32N6O3
Molecular Weight
452.559
Canonical SMILES
CC(=O)N1CCC(CC1)Nc1cc(ncn1)C(=O)NC[C@H](O)CN1CCc2ccccc2C1
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InChI
InChI=1S/C24H32N6O3/c1-17(31)30-10-7-20(8-11-30)28-23-12-22(26-16-27-23)24(33)25-13-21(32)15-29-9-6-18-4-2-3-5-19(18)14-29/h2-5,12,16,20-21,32H,6-11,13-15H2,1H3,(H,25,33)(H,26,27,28)/t21-/m0/s1
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InChIKey
JLCCNYVTIWRPIZ-NRFANRHFSA-N
CAS
1616392-22-3
Physicochemical Property
logP
1.0484
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
110.69
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
33

"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: 90241742
ChEMBL ID
CHEMBL4466233
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: PT03087, Protein arginine N-methyltransferase 5
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 11 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 12 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 6.2 nM
Clinical Information about the Compound
Drug 1 ( GSK3326595 )
Drug Name GSK3326595
Company GlaxoSmithKline Research Triangle Park, NC
Indication
Breast cancer
Phase 2
Non-hodgkin lymphoma
Phase 1
Solid tumour/cancer
Phase 1
Target(s)
Protein arginine methyltransferase 5 (PRMT5)
 Target Info 
Inhibitor