EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	56498AIV8R
EPA CompTox	DTXSID30893604

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

56498AIV8R

EPA CompTox

DTXSID30893604


InChI Key	IAQLCKZJGNTRDO-UHFFFAOYSA-N
Smiles	CC1=CC(=NN1CC(=O)N1CCC(CC1)C1=NC(=CS1)C1=NOC(C1)C1=C(F)C=CC=C1F)C(F)(F)F
InChI	InChI=1S/C24H22F5N5O2S/c1-13-9-20(24(27,28)29)31-34(13)11-21(35)33-7-5-14(6-8-33)23-30-18(12-37-23)17-10-19(36-32-17)22-15(25)3-2-4-16(22)26/h2-4,9,12,14,19H,5-8,10-11H2,1H3

InChI Key

IAQLCKZJGNTRDO-UHFFFAOYSA-N

Smiles

CC1=CC(=NN1CC(=O)N1CCC(CC1)C1=NC(=CS1)C1=NOC(C1)C1=C(F)C=CC=C1F)C(F)(F)F

InChI

InChI=1S/C24H22F5N5O2S/c1-13-9-20(24(27,28)29)31-34(13)11-21(35)33-7-5-14(6-8-33)23-30-18(12-37-23)17-10-19(36-32-17)22-15(25)3-2-4-16(22)26/h2-4,9,12,14,19H,5-8,10-11H2,1H3

Property Name	Value
Molecular Formula	C24H22F5N5O2S
Molecular Weight	539.14
AlogP	5.22
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	5.0
Polar Surface Area	72.61
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C24H22F5N5O2S

Molecular Weight

539.14

AlogP

5.22

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

5.0

Polar Surface Area

72.61

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	1003318-67-9
NORMAN SUSDAT
FDA SRS	56498AIV8R
PubChem	56945145

Resources

Reference

CAS NUMBER

1003318-67-9

NORMAN SUSDAT

FDA SRS

56498AIV8R

PubChem

56945145

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

Cross References