EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	090DE9CRP1

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

090DE9CRP1


InChI Key	ICHHTOMWWAMJQP-UHFFFAOYSA-N
Smiles	CN1CCN2C(CN=C(c3sccc3)c4ccc(F)cc24)C1
InChI	InChI=1S/C17H18FN3S/c1-20-6-7-21-13(11-20)10-19-17(16-3-2-8-22-16)14-5-4-12(18)9-15(14)21/h2-5,8-9,13H,6-7,10-11H2,1H3

InChI Key

ICHHTOMWWAMJQP-UHFFFAOYSA-N

Smiles

CN1CCN2C(CN=C(c3sccc3)c4ccc(F)cc24)C1

InChI

InChI=1S/C17H18FN3S/c1-20-6-7-21-13(11-20)10-19-17(16-3-2-8-22-16)14-5-4-12(18)9-15(14)21/h2-5,8-9,13H,6-7,10-11H2,1H3

Property Name	Value
Molecular Formula	C17H18F1N3S1
Molecular Weight	315.12
AlogP	2.86
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	18.84
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H18F1N3S1

Molecular Weight

315.12

AlogP

2.86

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

18.84

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	96306-34-2
NORMAN SUSDAT
FDA SRS	090DE9CRP1

Resources

Reference

CAS NUMBER

96306-34-2

NORMAN SUSDAT

FDA SRS

090DE9CRP1

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

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Structure

Physicochemical Descriptors

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