ALOSETRON

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Search structure


Synonyms	A03AE01 Alosetron Lotronex
Status
Molecule Category	Free-form
ATC	A03AE01
UNII	13Z9HTH115
EPA CompTox	DTXSID6044278

Structure


InChI Key	JSWZEAMFRNKZNL-UHFFFAOYSA-N
Smiles	Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O
InChI	InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H18N4O
Molecular Weight	294.36
AlogP	2.41
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	53.92
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	22.0

Pharmacology

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4	-	600-600	-	-	-
Ion channel Ligand-gated ion channel 5HT3 receptor	-	-	-	0.5-0.5	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	600-600	-	0.5-0.5	-
Mus musculus	-	-	-	-	95

Cross References

Resources	Reference
ChEBI	253342
ChEMBL	CHEMBL1110
DrugBank	DB00969
DrugCentral	129
FDA SRS	13Z9HTH115
Human Metabolome Database	HMDB0015104
Guide to Pharmacology	2296
PDB	S7Y
PharmGKB	PA164745502
PubChem	2099
SureChEMBL	SCHEMBL631
ZINC	ZINC000013537284

CONTENTS

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025