EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1XR74J44UL
EPA CompTox	DTXSID90221282

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1XR74J44UL

EPA CompTox

DTXSID90221282


InChI Key	SQVNITZYWXMWOG-UHFFFAOYSA-N
Smiles	Cc1nc2ccccc2c(NC(=NC2CCCCC2)Nc2nccs2)c1
InChI	InChI=1S/C20H23N5S/c1-14-13-18(16-9-5-6-10-17(16)22-14)24-19(25-20-21-11-12-26-20)23-15-7-3-2-4-8-15/h5-6,9-13,15H,2-4,7-8H2,1H3,(H2,21,22,23,24,25)

InChI Key

SQVNITZYWXMWOG-UHFFFAOYSA-N

Smiles

Cc1nc2ccccc2c(NC(=NC2CCCCC2)Nc2nccs2)c1

InChI

InChI=1S/C20H23N5S/c1-14-13-18(16-9-5-6-10-17(16)22-14)24-19(25-20-21-11-12-26-20)23-15-7-3-2-4-8-15/h5-6,9-13,15H,2-4,7-8H2,1H3,(H2,21,22,23,24,25)

Property Name	Value
Molecular Formula	C20H23N5S1
Molecular Weight	365.17
AlogP	4.63
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	65.43
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H23N5S1

Molecular Weight

365.17

AlogP

4.63

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

65.43

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	71079-19-1
NORMAN SUSDAT
FDA SRS	1XR74J44UL
PubChem	68902
ChemSpider	62130.0

Resources

Reference

CAS NUMBER

71079-19-1

NORMAN SUSDAT

FDA SRS

1XR74J44UL

PubChem

68902

ChemSpider

62130.0

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

TIMEGADINE

Structure

Physicochemical Descriptors

Cross References