EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H14917M9YW
EPA CompTox	DTXSID701318348

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H14917M9YW

EPA CompTox

DTXSID701318348


InChI Key	AQRXDPFOYJSPMP-UHFFFAOYSA-N
Smiles	CCOC(=O)C(CC(C)C)N(C)[S](=O)(=O)c1ccc(Cn2c(C)nc3cnccc23)cc1
InChI	InChI=1S/C23H30N4O4S/c1-6-31-23(28)22(13-16(2)3)26(5)32(29,30)19-9-7-18(8-10-19)15-27-17(4)25-20-14-24-12-11-21(20)27/h7-12,14,16,22H,6,13,15H2,1-5H3

InChI Key

AQRXDPFOYJSPMP-UHFFFAOYSA-N

Smiles

CCOC(=O)C(CC(C)C)N(C)[S](=O)(=O)c1ccc(Cn2c(C)nc3cnccc23)cc1

InChI

InChI=1S/C23H30N4O4S/c1-6-31-23(28)22(13-16(2)3)26(5)32(29,30)19-9-7-18(8-10-19)15-27-17(4)25-20-14-24-12-11-21(20)27/h7-12,14,16,22H,6,13,15H2,1-5H3

Property Name	Value
Molecular Formula	C23H30N4O4S1
Molecular Weight	458.2
AlogP	3.39
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	9.0
Polar Surface Area	94.39
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C23H30N4O4S1

Molecular Weight

458.2

AlogP

3.39

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

9.0

Polar Surface Area

94.39

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	139133-26-9
NORMAN SUSDAT
FDA SRS	H14917M9YW

Resources

Reference

CAS NUMBER

139133-26-9

NORMAN SUSDAT

FDA SRS

H14917M9YW

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

LEXIPAFANT

Structure

Physicochemical Descriptors

Cross References