EcoDrugPlus


Synonyms	DDP733 Pumosetrag
Status
Molecule Category	Free-form
UNII	1G26B32139
EPA CompTox	DTXSID70165211

Synonyms

DDP733

Pumosetrag

Status

Molecule Category

Free-form

UNII

1G26B32139

EPA CompTox

DTXSID70165211


InChI Key	AFUWQWYPPZFWCO-LBPRGKRZSA-N
Smiles	O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O
InChI	InChI=1S/C15H17N3O2S/c19-13-10(7-16-11-3-6-21-14(11)13)15(20)17-12-8-18-4-1-9(12)2-5-18/h3,6-7,9,12H,1-2,4-5,8H2,(H,16,19)(H,17,20)/t12-/m0/s1

InChI Key

AFUWQWYPPZFWCO-LBPRGKRZSA-N

Smiles

O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O

InChI

InChI=1S/C15H17N3O2S/c19-13-10(7-16-11-3-6-21-14(11)13)15(20)17-12-8-18-4-1-9(12)2-5-18/h3,6-7,9,12H,1-2,4-5,8H2,(H,16,19)(H,17,20)/t12-/m0/s1

Property Name	Value
Molecular Formula	C15H17N3O2S
Molecular Weight	303.39
AlogP	1.41
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	65.2
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C15H17N3O2S

Molecular Weight

303.39

AlogP

1.41

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

65.2

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

21.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Ligand-gated ion channel 5HT3 receptor	5.4-9.2	-	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Ion channel Ligand-gated ion channel 5HT3 receptor

5.4-9.2

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	5.4-9.2	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

5.4-9.2

Resources	Reference
ChEMBL	CHEMBL1643880
DrugBank	DB12402
FDA SRS	1G26B32139
PubChem	154104
SureChEMBL	SCHEMBL390615
ZINC	ZINC000000016869

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

ZINC

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PUMOSETRAG

Structure

Physicochemical Descriptors

Pharmacology

Cross References