ESCITALOPRAM

Search structure
Synonyms:
Status: Approved (2002)
Entry Type: Small molecule
Molecule Category: Parent
ATC: N06AB10
UNII: 4O4S742ANY

Structure
InChI Key WSEQXVZVJXJVFP-FQEVSTJZSA-N
Smile CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChI
InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21FN2O
Molecular Weight 324.4
AlogP 3.81
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 36.26
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

Primary Target
SERT
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
5100-5800 2-4600 3 1-7879 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Depressive Disorder 4 D003866 ClinicalTrials
Bipolar Disorder 3 D001714 ClinicalTrials
Anxiety Disorders 3 D001008 ClinicalTrials
Neoplasms 3 D009369 ClinicalTrials
Obsessive-Compulsive Disorder 3 D009771 ClinicalTrials
Anxiety 3 D001007 ClinicalTrials
Carcinoma 3 D002277 ClinicalTrials
Schizophrenia 3 D012559 ClinicalTrials
Dementia 3 D003704 ClinicalTrials
Depressive Disorder, Major 3 D003865 ClinicalTrials
Hypertension, Pulmonary 3 D006976 ClinicalTrials
Bipolar Disorder 3 D001714 ClinicalTrials
Cocaine-Related Disorders 2 D019970 ClinicalTrials
Panic Disorder 2 D016584 ClinicalTrials
Phobic Disorders 2 D010698 ClinicalTrials
Phobia, Social 2 D000072861 ClinicalTrials
Substance-Related Disorders 2 D019966 ClinicalTrials
Borderline Personality Disorder 2 D001883 ClinicalTrials
Fibromyalgia 2 D005356 ClinicalTrials
Renal Insufficiency, Chronic 2 D051436 ClinicalTrials
Digestive System Diseases 2 D004066 ClinicalTrials
Stroke 2 D020521 ClinicalTrials
Substance-Related Disorders 2 D019966 ClinicalTrials
Aphasia 2 D001037 ClinicalTrials
Stress Disorders, Post-Traumatic 2 D013313 ClinicalTrials
Alzheimer Disease 1 D000544 ClinicalTrials
Hepatitis C 1 D006526 ClinicalTrials

Related Entries

MCS

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 128196-01-0
ChEBI 36791
ChEMBL CHEMBL1508
DrugBank DB01175
DrugCentral 1053
EPA CompTox DTXSID8048440
FDA SRS 4O4S742ANY
Human Metabolome Database HMDB0005028
Guide to Pharmacology 7177
PDB 68P
PharmGKB PA10074
PubChem 146570
SureChEMBL SCHEMBL34948
ZINC ZINC000003800706
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