General Information of the Compound
Compound ID
CP0198537
Compound Name
5-methyl-1,2,3,4-tetrahydroisoquinolin-1-one
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Synonyms
1(2H)-Isoquinolinone, 3,4-dihydro-5-methyl-
1(2H)-Isoquinolinone,3,4-dihydro-5-methyl-
129075-56-5
3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE
3,4-Dihydro-5-Methyl-Isoquinolinone
3,4-Dihydro-5-methyl-1(2H)-isoquinolinone
3,4-dihydro-5-methylisoquinolinone
5-Methyl-3,4-dihydroisoquinolin-1(2H)-one
5-methyl-1,2,3,4-tetrahydroisoquinolin-1-one
5-methyl-3,4-dihydro-2H-isoquinolin-1-one
5-methyl-3,4-dihydroisoquinolin-1(2H)-one
AC1L3WIO
ACMC-1C7L4
AMBZ0075
BDBM27682
CHEBI:41928
CHEMBL125200
CTK4B6146
DHQ
KS-00000QFP
PD 128763
PD-128763
PD128763
SCHEMBL831538
dihydroisoquinolinone, 1
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Structure
Formula
C10H11NO
Molecular Weight
161.204
Canonical SMILES
Cc1cccc2C(=O)NCCc12
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InChI
InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)
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InChIKey
RLLZPXDJYADIEU-UHFFFAOYSA-N
CAS
129075-56-5
Physicochemical Property
logP
1.28092
Rotatable Bonds
0
Heavy Atom Count
12
Polar Areas
29.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
12

"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: 148140
SID: 14772446
ChEMBL ID
CHEMBL125200
DrugBank ID
DB03722
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: PT00839, Poly [ADP-ribose] polymerase 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 160 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 420 nM
2 Ki = 70 nM
Protein ID: PT01646, Poly [ADP-ribose] polymerase 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000266 L1210
 Cell Line Info 
Mus musculus (Mouse)  1
1
IC50 = 440 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( PD-128763 )
Drug Name PD-128763
Target(s)
Poly [ADP-ribose] polymerase 1 (PARP1)
 Target Info 
Inhibitor