General Information of the Compound
Compound ID
CP0378898
Compound Name
CAS_155346
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Synonyms
(+-)-Cyanopindolol
(-)-Cyanopindolol
1H-Indole-2-carbonitrile, 4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-
4-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carbonitrile
69906-85-0
AC1L4E3D
BDBM81499
BRD-A47884604-001-01-7
CAS_155346
CHEBI:125406
CHEMBL378501
CTK8E9328
CYANOPINDOLOL HEMIFUMARATE
CYANOPINDOLOL(+/-)
Cyanopindolol
GTPL132
L000210
NCI60_038172
NSC-707473
NSC707473
NSC_155346
PDSP1_001094
PDSP1_001601
PDSP2_001078
PDSP2_001585
RT-012114
SCHEMBL353756
SR-01000597973
SR-01000597973-1
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Structure
Formula
C16H21N3O2
Molecular Weight
287.363
Canonical SMILES
CC(C)(C)NCC(O)COc1cccc2[nH]c(cc12)C#N
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InChI
InChI=1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-7,12,18-20H,9-10H2,1-3H3
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InChIKey
QXIUMMLTJVHILT-UHFFFAOYSA-N
CAS
69906-85-0
81089-45-4
Physicochemical Property
logP
2.16738
Rotatable Bonds
5
Heavy Atom Count
21
Polar Areas
81.07
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
21

"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: 155346
SID: 16799369
ChEMBL ID
CHEMBL378501
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: PT02505, Beta-1 adrenergic receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  5
1
Ki = 0.03981 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 0.05012 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 0.1259 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
Ki = 0.3162 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
5
Ki = 316.23 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01494, Beta-2 adrenergic receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Kd = 0.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Cyanopindolol )
Drug Name Cyanopindolol