EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SE8X571K4C

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SE8X571K4C


InChI Key	CELDOXOGIZIYPY-ONEGZZNKSA-N
Smiles	COc1ccc(C=CCN2CCN(CC2)C(c3ccc(F)cc3)c4ccc(F)cc4)cc1OC
InChI	InChI=1S/C28H30F2N2O2/c1-33-26-14-5-21(20-27(26)34-2)4-3-15-31-16-18-32(19-17-31)28(22-6-10-24(29)11-7-22)23-8-12-25(30)13-9-23/h3-14,20,28H,15-19H2,1-2H3/b4-3+

InChI Key

CELDOXOGIZIYPY-ONEGZZNKSA-N

Smiles

COc1ccc(C=CCN2CCN(CC2)C(c3ccc(F)cc3)c4ccc(F)cc4)cc1OC

InChI

InChI=1S/C28H30F2N2O2/c1-33-26-14-5-21(20-27(26)34-2)4-3-15-31-16-18-32(19-17-31)28(22-6-10-24(29)11-7-22)23-8-12-25(30)13-9-23/h3-14,20,28H,15-19H2,1-2H3/b4-3+

Property Name	Value
Molecular Formula	C28H30F2N2O2
Molecular Weight	464.23
AlogP	5.4
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	24.94
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H30F2N2O2

Molecular Weight

464.23

AlogP

5.4

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

24.94

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	123205-52-7
NORMAN SUSDAT
FDA SRS	SE8X571K4C

Resources

Reference

CAS NUMBER

123205-52-7

NORMAN SUSDAT

FDA SRS

SE8X571K4C

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

TRELNARIZINE

Structure

Physicochemical Descriptors

Cross References