EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IJQ29N87NR
EPA CompTox	DTXSID001026019

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IJQ29N87NR

EPA CompTox

DTXSID001026019


InChI Key	QAHRRCMLXFLZTF-JFGZAKSSSA-N
Smiles	CC(C)N(CC[C@]1(C2CCCCN2C(=NC1=O)C)c3ccccc3)C(C)C
InChI	InChI=1S/C23H35N3O/c1-17(2)25(18(3)4)16-14-23(20-11-7-6-8-12-20)21-13-9-10-15-26(21)19(5)24-22(23)27/h6-8,11-12,17-18,21H,9-10,13-16H2,1-5H3/t21?,23-/m1/s1

InChI Key

QAHRRCMLXFLZTF-JFGZAKSSSA-N

Smiles

CC(C)N(CC[C@]1(C2CCCCN2C(=NC1=O)C)c3ccccc3)C(C)C

InChI

InChI=1S/C23H35N3O/c1-17(2)25(18(3)4)16-14-23(20-11-7-6-8-12-20)21-13-9-10-15-26(21)19(5)24-22(23)27/h6-8,11-12,17-18,21H,9-10,13-16H2,1-5H3/t21?,23-/m1/s1

Property Name	Value
Molecular Formula	C23H35N3O1
Molecular Weight	369.28
AlogP	4.25
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	35.91
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H35N3O1

Molecular Weight

369.28

AlogP

4.25

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

35.91

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	96914-39-5
NORMAN SUSDAT
FDA SRS	IJQ29N87NR

Resources

Reference

CAS NUMBER

96914-39-5

NORMAN SUSDAT

FDA SRS

IJQ29N87NR

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

ACTISOMIDE

Structure

Physicochemical Descriptors

Cross References