EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	380S4M4VB3
EPA CompTox	DTXSID20148938

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

380S4M4VB3

EPA CompTox

DTXSID20148938


InChI Key	JQGFLCMKCZPSEC-UHFFFAOYSA-N
Smiles	CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(=O)(CC1)C)C
InChI	InChI=1S/C22H30N6O5S/c1-5-7-17-19-20(26(3)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)33-6-2)34(31,32)27-10-12-28(4,30)13-11-27/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)

InChI Key

JQGFLCMKCZPSEC-UHFFFAOYSA-N

Smiles

CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(=O)(CC1)C)C

InChI

InChI=1S/C22H30N6O5S/c1-5-7-17-19-20(26(3)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)33-6-2)34(31,32)27-10-12-28(4,30)13-11-27/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)

Property Name	Value
Molecular Formula	C22H30N6O5S1
Molecular Weight	490.2
AlogP	1.62
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	133.24
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C22H30N6O5S1

Molecular Weight

490.2

AlogP

1.62

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

133.24

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	1094598-75-0
NORMAN SUSDAT
FDA SRS	380S4M4VB3
PubChem	25144335
ChemSpider	27523930.0

Resources

Reference

CAS NUMBER

1094598-75-0

NORMAN SUSDAT

FDA SRS

380S4M4VB3

PubChem

25144335

ChemSpider

27523930.0

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

SILDENAFIL N-OXIDE

Structure

Physicochemical Descriptors

Cross References