Structure

InChI Key WHTHWNUUXINXHN-SBSPUUFOSA-N
Smile CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O=C(O)CCC(=O)O
InChI
InChI=1S/C14H17N3O.C4H6O4/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13;5-3(6)1-2-4(7)8/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18);1-2H2,(H,5,6)(H,7,8)/t9-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H25N3O6
Molecular Weight 379.41
AlogP 1.34
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 70.91
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 18.0

Pharmacology

Action Mechanism of Action Reference
AGONIST Serotonin 1b (5-HT1b) receptor agonist FDA

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Parent

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
19.53
Nervous system disorders
14.84
Cardiac disorders
10.55
Vascular disorders
10.16
Psychiatric disorders
7.03
Injury, poisoning and procedural complications
5.08
Respiratory, thoracic and mediastinal disorders
5.08
Investigations
4.69
Pregnancy, puerperium and perinatal conditions
3.12
Skin and subcutaneous tissue disorders
3.12
Gastrointestinal disorders
2.73
Reproductive system and breast disorders
2.73
Musculoskeletal and connective tissue disorders
2.34

Cross References

Resources Reference
ChEMBL CHEMBL2138684
EPA CompTox DTXSID2049056
FDA SRS D28J6W18HY
Guide to Pharmacology 7191
KEGG D07997
PubChem 152943
SureChEMBL SCHEMBL2321442
ZINC ZINC00018635