EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A4UFZ3330V
EPA CompTox	DTXSID70476531

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A4UFZ3330V

EPA CompTox

DTXSID70476531


InChI Key	AEHJOHLAUWUPQW-UHFFFAOYSA-N
Smiles	CCCC1=C2C(=NN1C)C(=O)N=C(N2)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC
InChI	InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(25-27(17)4)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)

InChI Key

AEHJOHLAUWUPQW-UHFFFAOYSA-N

Smiles

CCCC1=C2C(=NN1C)C(=O)N=C(N2)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC

InChI

InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(25-27(17)4)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)

Property Name	Value
Molecular Formula	C22H30N6O4S1
Molecular Weight	474.2
AlogP	1.61
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	113.42
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C22H30N6O4S1

Molecular Weight

474.2

AlogP

1.61

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

113.42

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	253178-46-0
NORMAN SUSDAT
FDA SRS	A4UFZ3330V
PubChem	12051864
ChemSpider	10274427.0

Resources

Reference

CAS NUMBER

253178-46-0

NORMAN SUSDAT

FDA SRS

A4UFZ3330V

PubChem

12051864

ChemSpider

10274427.0

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, 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

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Structure

Physicochemical Descriptors

Cross References