ATOMOXETINE

Search structure
Synonyms:
Status: Approved (2002)
Entry Type: Small molecule
Molecule Category: Parent
ATC: N06BA09
UNII: ASW034S0B8

Structure
InChI Key VHGCDTVCOLNTBX-QGZVFWFLSA-N
Smile CNCC[C@@H](Oc1ccccc1C)c1ccccc1
InChI
InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H21NO
Molecular Weight 255.36
AlogP 3.72
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 21.26
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

Primary Target
NET
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- 2000-2000 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 2100 - - -
Transcription factor
- 100000 - - 47
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 3-5 1080 43-1500 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 16

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Attention Deficit Disorder with Hyperactivity 4 D001289 ClinicalTrials
Autistic Disorder 3 D001321 ClinicalTrials
Schizophrenia 3 D012559 ClinicalTrials
Neoplasms 3 D009369 ClinicalTrials
Phobia, Social 2 D000072861 ClinicalTrials
Opioid-Related Disorders 2 D009293 ClinicalTrials
Cognitive Dysfunction 2 D060825 ClinicalTrials
Sleep Apnea Syndromes 2 D012891 ClinicalTrials
Marijuana Abuse 2 D002189 ClinicalTrials
Tourette Syndrome 2 D005879 ClinicalTrials
Substance-Related Disorders 2 D019966 ClinicalTrials
Alcoholism 2 D000437 ClinicalTrials
Sleep Apnea, Obstructive 2 D020181 ClinicalTrials
Hypotension, Orthostatic 2 D007024 ClinicalTrials
Cocaine-Related Disorders 1 D019970 ClinicalTrials
Tobacco Use Disorder 1 D014029 ClinicalTrials
Orthostatic Intolerance 1 D054971 ClinicalTrials
Amphetamine-Related Disorders 1 D019969 ClinicalTrials
Diabetes Mellitus, Type 1 0 D003922 ClinicalTrials
Parkinson Disease 0 D010300 ClinicalTrials

Related Entries

MCS

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 83015-26-3
ChEBI 127342
ChEMBL CHEMBL641
DrugBank DB00289
DrugCentral 256
EPA CompTox DTXSID9044297
FDA SRS ASW034S0B8
Human Metabolome Database HMDB0014434
Guide to Pharmacology 7118
PharmGKB PA134688071
PubChem 54841
SureChEMBL SCHEMBL34268
ZINC ZINC000001842633
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