General Information of the Compound
Compound ID
CP0010657
Compound Name
CAS_99200-09-6
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Synonyms
1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol
2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol]
Alpha,alpha'-(Iminobis(methylene))bis(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol)
Alpha,alpha'-(Iminodimethylene)bis(6-fluoro-2-chromanmethanol)
Alpha,alpha'-(iminobis(methylene))bis(6-fluoro-3,4-dihydro)-2H-1-benzopyran-2-methanol
Bystolic
Bystolic (TN)
Lobivon
Nebicard-5 (TN)
Nebicard-5;Nebilet (TN)
Nebilet
Nebilong
Nebilong (TN)
Nebipill
Nebivolol
Nebivolol (USAN/INN)
Nebivolol [USAN:INN:BAN]
Nebivololum
Nebivololum [Latin]
Nodon (TN)
Nubeta
Nubeta (TN)
PI-21858
R 67555
R-67555
R65,824
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Structure
Formula
C22H25F2NO4
Molecular Weight
405.441
Canonical SMILES
OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1
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InChI
InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2
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InChIKey
KOHIRBRYDXPAMZ-UHFFFAOYSA-N
CAS
9920-09-6
99200-09-6
104365-59-5
Physicochemical Property
logP
2.3636
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
70.95
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 71301
SID: 14757350
ChEMBL ID
CHEMBL434394
DrugBank ID
DB04861
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: PT03002, Potassium voltage-gated channel subfamily D member 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 50118.72 nM
   TI
   LI
   LO
   TS
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 6309.57 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 6309.57 nM
   TI
   LI
   LO
   TS
Protein ID: PT01105, Sodium channel protein type 5 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 6309.57 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 7943.28 nM
   TI
   LI
   LO
   TS
Protein ID: PT01102, Voltage-dependent L-type calcium channel subunit alpha-1C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 15848.93 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Nebivolol )
Drug Name Nebivolol
Company Forest Laboratories
Indication
Hypertension
Approved
Target(s)
Adrenergic receptor beta-1 (ADRB1)
Antagonist