BUSPIRONE

Search structure
Synonyms:
Status: Approved (1986)
Entry Type: Small molecule
Molecule Category: Parent
ATC: N05BE01
UNII: TK65WKS8HL

Structure
InChI Key QWCRAEMEVRGPNT-UHFFFAOYSA-N
Smile O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChI
InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H31N5O2
Molecular Weight 385.51
AlogP 2.09
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 69.64
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 28.0

Pharmacology

Primary Target
5-HT1A receptor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 5
Ion channel Ligand-gated ion channel GABA-A receptor
- - - - 0
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 3981 - - -
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- - - - 2
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- 1400-4160 575 138-367 0
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- 55-280 - 42-852 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
15-186 7-60 10 3-50 43-84
Membrane receptor
15-186 7-60 10 3-50 43-84
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- 12000 - - 25
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- 1700 - - 70
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 59630 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Parkinson Disease 3 D010300 ClinicalTrials
Depressive Disorder 3 D003866 ClinicalTrials
Dementia 3 D003704 ClinicalTrials
Apnea 3 D001049 ClinicalTrials
Ischemic Stroke 3 D000083242 ClinicalTrials
Schizophrenia 3 D012559 ClinicalTrials
Attention Deficit Disorder with Hyperactivity 2 D001289 ClinicalTrials
Autistic Disorder 2 D001321 ClinicalTrials
Sexual Dysfunction, Physiological 2 D012735 ClinicalTrials
Depressive Disorder, Major 2 D003865 ClinicalTrials
Marijuana Abuse 2 D002189 ClinicalTrials
Gastroparesis 2 D018589 ClinicalTrials
Cocaine-Related Disorders 2 D019970 ClinicalTrials
Child Development Disorders, Pervasive 2 D002659 ClinicalTrials
Spinal Cord Injuries 1 D013119 ClinicalTrials
Scleroderma, Systemic 0 D012595 ClinicalTrials

Related Entries

MCS

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 36505-84-7
ChEBI 3223
ChEMBL CHEMBL49
DrugBank DB00490
DrugCentral 437
EPA CompTox DTXSID2022707
FDA SRS TK65WKS8HL
Human Metabolome Database HMDB0014633
Guide to Pharmacology 36
KEGG C06861
PharmGKB PA448689
PubChem 2477
SureChEMBL SCHEMBL16398
ZINC ZINC000001530571
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