EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	34K66TBT99
EPA CompTox	DTXSID70861544

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

34K66TBT99

EPA CompTox

DTXSID70861544


InChI Key	DTGLZDAWLRGWQN-UHFFFAOYSA-N
Smiles	CC(=O)Oc1cc2CN(CCc2s1)C(C(=O)C1CC1)c1ccccc1F
InChI	InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3

InChI Key

DTGLZDAWLRGWQN-UHFFFAOYSA-N

Smiles

CC(=O)Oc1cc2CN(CCc2s1)C(C(=O)C1CC1)c1ccccc1F

InChI

InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3

Property Name	Value
Molecular Formula	C20H20F1N1O3S1
Molecular Weight	373.11
AlogP	3.89
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	46.61
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H20F1N1O3S1

Molecular Weight

373.11

AlogP

3.89

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

46.61

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	150322-43-3
NORMAN SUSDAT
FDA SRS	34K66TBT99
PubChem	6918456
ChemSpider	5293653.0

Resources

Reference

CAS NUMBER

150322-43-3

NORMAN SUSDAT

FDA SRS

34K66TBT99

PubChem

6918456

ChemSpider

5293653.0

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

PRASUGREL

Structure

Physicochemical Descriptors

Cross References