EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MBK3OO5K8T
EPA CompTox	DTXSID30152324

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MBK3OO5K8T

EPA CompTox

DTXSID30152324


InChI Key	QMGUOJYZJKLOLH-UHFFFAOYSA-N
Smiles	CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
InChI	InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)

InChI Key

QMGUOJYZJKLOLH-UHFFFAOYSA-N

Smiles

CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21

InChI

InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)

Property Name	Value
Molecular Formula	C25H24N4O2
Molecular Weight	412.19
AlogP	4.48
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	73.62
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C25H24N4O2

Molecular Weight

412.19

AlogP

4.48

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

73.62

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	119139-23-0
NORMAN SUSDAT
FDA SRS	MBK3OO5K8T
PubChem	2396

Resources

Reference

CAS NUMBER

119139-23-0

NORMAN SUSDAT

FDA SRS

MBK3OO5K8T

PubChem

2396

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

BISINDOLYLMALEIMIDE

Structure

Physicochemical Descriptors

Cross References