General Information of the Compound
Compound ID
CP0075426
Compound Name
(-)-3-morpholino-4-(3-tert-butylamino-2-hydroxypropoxy)-1,2,5-thiadiazole
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Synonyms
(-)-3-Morpholino-4-(3-tert-butylamino-2-hydroxypropoxy)-1,2,5-thiadiazole
(2S)-1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-2-propanol
(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
(2S)-1-[(1,1-dimethylethyl)amino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
(S)-1-(1,1-(Dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-2-propanol
(S)-1-(tert-Butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)propan-2-ol
(S)-timolol
Apo-Timol
Apo-Timol (TN)
Apo-Timop
Apo-Timop (TN)
Aquanil
Betim
Betimol
Betimol (TN)
Blocadren
Blocadren (TN)
Gen-Timolol (TN)
Istalol
Istalol (TN)
L-714,465
MK-950
Novo-Timol
Nu-Timolol
Nu-Timolol (TN)
Optimol
PMS-Timolol (TN)
Phoxal-timolol
Phoxal-timolol (TN)
Proflax
S(-)-Timolol maleate
S-(-)-3-(3-tert-Butylamino-2-hydroxypropoxy)-4-morpholino-1,2,5-thiadiazole
TIM
Temserin
Tenopt
Tim-AK
Tim-AK (TN)
Timacar
Timolol
Timolol (INN)
Timolol (TN)
Timolol GFS
Timolol Maleate, (1:1) Salt
Timolol [USAN]
Timololum
Timololum [INN-Latin]
Timopic
Timoptic (TN)
Timoptic OcuDose
Timoptic OcuDose. (TN)
Timoptic-XE
Timoptic-XE (TN)
Timoptol
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Structure
Formula
C13H24N4O3S
Molecular Weight
316.427
Canonical SMILES
CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
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InChI
InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1
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InChIKey
BLJRIMJGRPQVNF-JTQLQIEISA-N
CAS
131628-37-0
194288-09-0
26839-75-8
Physicochemical Property
logP
0.5025
Rotatable Bonds
6
Heavy Atom Count
21
Polar Areas
79.74
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
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: 33624
SID: 14825948
ChEMBL ID
CHEMBL499
DrugBank ID
DB00373
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 = 3.162 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 7.943 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 15.85 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
Ki = 31.62 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
5
Ki = 630.96 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01179, Beta-1 adrenergic receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 5.37 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
CL000025 HEK-293T
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 0.2089 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Timolol )
Drug Name Timolol
Company Merck Frosst
Indication
High blood pressure
Approved
Target(s)
Adrenergic receptor beta-1 (ADRB1)
 Target Info 
Antagonist