EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2UTZ0QC864
EPA CompTox	DTXSID40870027

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2UTZ0QC864

EPA CompTox

DTXSID40870027


InChI Key	OSCJHTSDLYVCQC-UHFFFAOYSA-N
Smiles	CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(cc3)C(=O)NC(C)(C)C)nc(Nc3ccc(cc3)C(=O)OCC(CC)CCCC)n2)cc1
InChI	InChI=1S/C44H59N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31H,8-15,28-29H2,1-7H3,(H,51,52)(H3,45,46,47,48,49,50)

InChI Key

OSCJHTSDLYVCQC-UHFFFAOYSA-N

Smiles

CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(cc3)C(=O)NC(C)(C)C)nc(Nc3ccc(cc3)C(=O)OCC(CC)CCCC)n2)cc1

InChI

InChI=1S/C44H59N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31H,8-15,28-29H2,1-7H3,(H,51,52)(H3,45,46,47,48,49,50)

Property Name	Value
Molecular Formula	C44H59N7O5
Molecular Weight	765.46
AlogP	10.38
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	21.0
Polar Surface Area	156.46
Heavy Atoms	56.0

Property Name

Value

Molecular Formula

C44H59N7O5

Molecular Weight

765.46

AlogP

10.38

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

21.0

Polar Surface Area

156.46

Heavy Atoms

56.0

Resources	Reference
CAS NUMBER	154702-15-5
NORMAN SUSDAT
FDA SRS	2UTZ0QC864
PubChem	9810816
ChemSpider	7986571.0

Resources

Reference

CAS NUMBER

154702-15-5

NORMAN SUSDAT

FDA SRS

2UTZ0QC864

PubChem

9810816

ChemSpider

7986571.0

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

ISCOTRIZINOL

Structure

Physicochemical Descriptors

Cross References