EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M6142PTV7J
EPA CompTox	DTXSID60869094

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M6142PTV7J

EPA CompTox

DTXSID60869094


InChI Key	VMVKIDPOEOLUFS-UHFFFAOYSA-N
Smiles	COc1cccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)c1
InChI	InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3

InChI Key

VMVKIDPOEOLUFS-UHFFFAOYSA-N

Smiles

COc1cccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)c1

InChI

InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3

Property Name	Value
Molecular Formula	C26H36N2O3
Molecular Weight	424.27
AlogP	5.08
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	12.0
Polar Surface Area	54.72
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C26H36N2O3

Molecular Weight

424.27

AlogP

5.08

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

12.0

Polar Surface Area

54.72

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	92302-55-1
NORMAN SUSDAT
FDA SRS	M6142PTV7J

Resources

Reference

CAS NUMBER

92302-55-1

NORMAN SUSDAT

FDA SRS

M6142PTV7J

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

DEVAPAMIL

Structure

Physicochemical Descriptors

Cross References