EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J6TGA89COP

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J6TGA89COP


InChI Key	RJBJIKXTJIZONR-FTNAIZGWSA-N
Smiles	COC1CCC(CC1)OC(=O)[C@@H]2C[C@H]3[C@@H](Cc4cn(C(C)C)c5cccc3c45)N(C)C2
InChI	InChI=1S/C26H36N2O3/c1-16(2)28-15-17-13-24-22(21-6-5-7-23(28)25(17)21)12-18(14-27(24)3)26(29)31-20-10-8-19(30-4)9-11-20/h5-7,15-16,18-20,22,24H,8-14H2,1-4H3/t18-,19?,20?,22-,24-/m1/s1

InChI Key

RJBJIKXTJIZONR-FTNAIZGWSA-N

Smiles

COC1CCC(CC1)OC(=O)[C@@H]2C[C@H]3[C@@H](Cc4cn(C(C)C)c5cccc3c45)N(C)C2

InChI

InChI=1S/C26H36N2O3/c1-16(2)28-15-17-13-24-22(21-6-5-7-23(28)25(17)21)12-18(14-27(24)3)26(29)31-20-10-8-19(30-4)9-11-20/h5-7,15-16,18-20,22,24H,8-14H2,1-4H3/t18-,19?,20?,22-,24-/m1/s1

Property Name	Value
Molecular Formula	C26H36N2O3
Molecular Weight	424.27
AlogP	4.68
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	43.7
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C26H36N2O3

Molecular Weight

424.27

AlogP

4.68

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

43.7

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	108674-86-8
NORMAN SUSDAT
FDA SRS	J6TGA89COP

Resources

Reference

CAS NUMBER

108674-86-8

NORMAN SUSDAT

FDA SRS

J6TGA89COP

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

SERGOLEXOLE

Structure

Physicochemical Descriptors

Cross References