EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A7T248B302
EPA CompTox	DTXSID80156751

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A7T248B302

EPA CompTox

DTXSID80156751


InChI Key	TVXOXGBTADZYCZ-UHFFFAOYSA-N
Smiles	CCCCCCCN(CCCCCSc1[nH]c(c2ccccc2)c(n1)c3ccccc3)C(=O)Nc4ccc(F)cc4F
InChI	InChI=1S/C34H40F2N4OS/c1-2-3-4-5-13-22-40(34(41)37-30-21-20-28(35)25-29(30)36)23-14-8-15-24-42-33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h6-7,9-12,16-21,25H,2-5,8,13-15,22-24H2,1H3,(H,37,41)(H,38,39)

InChI Key

TVXOXGBTADZYCZ-UHFFFAOYSA-N

Smiles

CCCCCCCN(CCCCCSc1[nH]c(c2ccccc2)c(n1)c3ccccc3)C(=O)Nc4ccc(F)cc4F

InChI

InChI=1S/C34H40F2N4OS/c1-2-3-4-5-13-22-40(34(41)37-30-21-20-28(35)25-29(30)36)23-14-8-15-24-42-33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h6-7,9-12,16-21,25H,2-5,8,13-15,22-24H2,1H3,(H,37,41)(H,38,39)

Property Name	Value
Molecular Formula	C34H40F2N4O1S1
Molecular Weight	590.29
AlogP	9.8
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	64.51
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C34H40F2N4O1S1

Molecular Weight

590.29

AlogP

9.8

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

64.51

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	130804-35-2
NORMAN SUSDAT
FDA SRS	A7T248B302

Resources

Reference

CAS NUMBER

130804-35-2

NORMAN SUSDAT

FDA SRS

A7T248B302

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

LECIMIBIDE

Structure

Physicochemical Descriptors

Cross References