EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6586Y37C8H
EPA CompTox	DTXSID1048178

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6586Y37C8H

EPA CompTox

DTXSID1048178


InChI Key	YILJWHUIUCRKEU-UHFFFAOYSA-N
Smiles	CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)N=CC=C2
InChI	InChI=1S/C24H23N7/c1-2-3-10-22-26-21-9-6-15-25-24(21)31(22)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)23-27-29-30-28-23/h4-9,11-15H,2-3,10,16H2,1H3,(H,27,28,29,30)

InChI Key

YILJWHUIUCRKEU-UHFFFAOYSA-N

Smiles

CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)N=CC=C2

InChI

InChI=1S/C24H23N7/c1-2-3-10-22-26-21-9-6-15-25-24(21)31(22)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)23-27-29-30-28-23/h4-9,11-15H,2-3,10,16H2,1H3,(H,27,28,29,30)

Property Name	Value
Molecular Formula	C24H23N7
Molecular Weight	409.2
AlogP	4.67
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	85.17
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C24H23N7

Molecular Weight

409.2

AlogP

4.67

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

85.17

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	136042-19-8
NORMAN SUSDAT
FDA SRS	6586Y37C8H
PubChem	9801627
ChemSpider	7977389.0

Resources

Reference

CAS NUMBER

136042-19-8

NORMAN SUSDAT

FDA SRS

6586Y37C8H

PubChem

9801627

ChemSpider

7977389.0

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

FR130739

Structure

Physicochemical Descriptors

Cross References