General Information of the Compound
Compound ID
CP0084819
Compound Name
(R)-5-Propylamino-5,6-dihydro-1H,4H-imidazo[4,5,1-ij]quinolin-2-one
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Structure
Formula
C13H17N3O
Molecular Weight
231.299
Canonical SMILES
CCCN[C@@H]1Cc2cccc3[nH]c(=O)n(C1)c23
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InChI
InChI=1S/C13H17N3O/c1-2-6-14-10-7-9-4-3-5-11-12(9)16(8-10)13(17)15-11/h3-5,10,14H,2,6-8H2,1H3,(H,15,17)/t10-/m1/s1
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InChIKey
XTWUNLMHXDDOMD-SNVBAGLBSA-N
CAS
152886-85-6
Physicochemical Property
logP
1.2539
Rotatable Bonds
3
Heavy Atom Count
17
Polar Areas
49.82
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
17

"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: 132955
SID: 14773825
ChEMBL ID
CHEMBL434665
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: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000153 CHOP Cricetulus griseus (Chinese hamster)  1
1
EC50 = 1 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  6
1
EC50 = 9.1 nM
   TI
   LI
   LO
   TS
2
EC50 = 17.1 nM
   TI
   LI
   LO
   TS
3
EC50 = 111.2 nM
   TI
   LI
   LO
   TS
4
EC50 = 121.9 nM
   TI
   LI
   LO
   TS
5
Ki = 2.78 nM
   TI
   LI
   LO
   TS
6
Ki = 2430 nM
   TI
   LI
   LO
   TS
CL000025 HEK-293T Homo sapiens (Human)  1
1
EC50 = 16 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2.5 nM
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000153 CHOP Cricetulus griseus (Chinese hamster)  1
1
EC50 = 0.81 nM
   TI
   LI
   LO
   TS
CL000025 HEK-293T Homo sapiens (Human)  1
1
EC50 = 18.3 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  2
1
Ki = 25.5 nM
   TI
   LI
   LO
   TS
2
Ki = 410 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 36 nM