EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0Z3JH0S0QK
EPA CompTox	DTXSID10214510

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0Z3JH0S0QK

EPA CompTox

DTXSID10214510


InChI Key	MJEXYQIZUOHDGY-UHFFFAOYSA-N
Smiles	CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC)CC1
InChI	InChI=1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30)

InChI Key

MJEXYQIZUOHDGY-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30)

Property Name	Value
Molecular Formula	C23H32N6O4S1
Molecular Weight	488.22
AlogP	2.0
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	113.42
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C23H32N6O4S1

Molecular Weight

488.22

AlogP

2.0

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

113.42

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	642928-07-2
NORMAN SUSDAT
FDA SRS	0Z3JH0S0QK
PubChem	24756844
ChemSpider	22547032.0

Resources

Reference

CAS NUMBER

642928-07-2

NORMAN SUSDAT

FDA SRS

0Z3JH0S0QK

PubChem

24756844

ChemSpider

22547032.0

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

HOMOSILDENAFIL

Structure

Physicochemical Descriptors

Cross References