EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	11DI31LWXF
EPA CompTox	DTXSID60869776

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

11DI31LWXF

EPA CompTox

DTXSID60869776


InChI Key	TYBHXIFFPVFXQW-UHFFFAOYSA-N
Smiles	Cc1ccc(Oc2ccccc2-c2csc(N=C3NCCCN3)n2)c(C)c1
InChI	InChI=1S/C21H22N4OS/c1-14-8-9-18(15(2)12-14)26-19-7-4-3-6-16(19)17-13-27-21(24-17)25-20-22-10-5-11-23-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,22,23,24,25)

InChI Key

TYBHXIFFPVFXQW-UHFFFAOYSA-N

Smiles

Cc1ccc(Oc2ccccc2-c2csc(N=C3NCCCN3)n2)c(C)c1

InChI

InChI=1S/C21H22N4OS/c1-14-8-9-18(15(2)12-14)26-19-7-4-3-6-16(19)17-13-27-21(24-17)25-20-22-10-5-11-23-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,22,23,24,25)

Property Name	Value
Molecular Formula	C21H22N4OS
Molecular Weight	378.15
AlogP	4.98
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	58.54
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H22N4OS

Molecular Weight

378.15

AlogP

4.98

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

58.54

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	129639-79-8
NORMAN SUSDAT
FDA SRS	11DI31LWXF
PubChem	159326

Resources

Reference

CAS NUMBER

129639-79-8

NORMAN SUSDAT

FDA SRS

11DI31LWXF

PubChem

159326

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

ABAFUNGIN

Structure

Physicochemical Descriptors

Cross References