EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4KQ11Q7DZP

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4KQ11Q7DZP


InChI Key	SOYQUYOYQKGWNR-UHFFFAOYSA-N
Smiles	CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)C(=O)CN1CCCCC1
InChI	InChI=1S/C24H31N5O3/c1-4-9-18-21-22(28(3)27-18)24(31)26-23(25-21)17-14-16(10-11-20(17)32-5-2)19(30)15-29-12-7-6-8-13-29/h10-11,14H,4-9,12-13,15H2,1-3H3,(H,25,26,31)

InChI Key

SOYQUYOYQKGWNR-UHFFFAOYSA-N

Smiles

CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)C(=O)CN1CCCCC1

InChI

InChI=1S/C24H31N5O3/c1-4-9-18-21-22(28(3)27-18)24(31)26-23(25-21)17-14-16(10-11-20(17)32-5-2)19(30)15-29-12-7-6-8-13-29/h10-11,14H,4-9,12-13,15H2,1-3H3,(H,25,26,31)

Property Name	Value
Molecular Formula	C24H31N5O3
Molecular Weight	437.24
AlogP	3.34
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	93.11
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C24H31N5O3

Molecular Weight

437.24

AlogP

3.34

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

93.11

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	147676-50-4
NORMAN SUSDAT
FDA SRS	4KQ11Q7DZP
PubChem	21250722
ChemSpider	13626406.0

Resources

Reference

CAS NUMBER

147676-50-4

NORMAN SUSDAT

FDA SRS

4KQ11Q7DZP

PubChem

21250722

ChemSpider

13626406.0

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

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Structure

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