General Information of the Compound
Compound ID
CP0394553
Compound Name
TEMPOL
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Synonyms
MTS-01
Tempol
Tempol (gel formulation, hair loss), Mitos
Tempol (hypertension)
Tempol (hypertension), Cary
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Structure
Formula
C9H18NO2
Molecular Weight
172.248
Canonical SMILES
CC1(C)CC(O)CC(C)(C)N1[O]
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InChI
InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3
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InChIKey
UZFMOKQJFYMBGY-UHFFFAOYSA-N
CAS
3637-10-3
105269-77-0
119227-61-1
13075-58-6
2226-96-2
3174-32-1
38854-37-4
68541-96-8
70939-25-2
Physicochemical Property
logP
1.3458
Rotatable Bonds
0
Heavy Atom Count
12
Polar Areas
43.37
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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: 137994
SID: 15321927
ChEMBL ID
CHEMBL607023
DrugBank ID
DB12449
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: PT00901, Prostaglandin G/H synthase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549 Homo sapiens (Human)  2
1
Activity = 0.435414 nM
   TI
   LI
   LO
   TS
2
Activity = 0.609579 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Tempol )
Drug Name Tempol
Company Georgetown University; Mitos Pharmaceuticals Inc
Indication
Spinal cord injury
Phase 2
Target(s)
Superoxide dismutase Cu-Zn (SOD Cu-Zn)
Modulator