Structure

InChI Key ZYSCHNVPUOSLNC-BTJKTKAUSA-N
Smile CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O
InChI
InChI=1S/C20H24ClN3S.C4H4O4/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H32ClN3O8S
Molecular Weight 606.1
AlogP 4.58
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 9.72
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Dopamine D2 receptor antagonist ISBN DailyMed

Metabolites

visNetwork

Related Entries

MCS

Scaffolds

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Nervous system disorders
19.56
Gastrointestinal disorders
19.23
General disorders and administration site conditions
12.42
Psychiatric disorders
9.67
Musculoskeletal and connective tissue disorders
4.95
Skin and subcutaneous tissue disorders
4.95
Immune system disorders
4.73
Injury, poisoning and procedural complications
4.62
Investigations
4.51
Vascular disorders
2.86
Respiratory, thoracic and mediastinal disorders
2.53
Metabolism and nutrition disorders
2.42
Cardiac disorders
2.09

Cross References

Resources Reference
ChEBI 8436
ChEMBL CHEMBL1314751
EPA CompTox DTXSID1049015
FDA SRS I1T8O1JTL6
Guide to Pharmacology 7279
KEGG C07403
PDB P77
PubChem 5281032
SureChEMBL SCHEMBL40755
ZINC ZINC19796018