EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N4MMI0J7PW
EPA CompTox	DTXSID3048811

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N4MMI0J7PW

EPA CompTox

DTXSID3048811


InChI Key	WFNRNNUZFPVBSM-UHFFFAOYSA-N
Smiles	Fc1ccc(cc1)N2CCN(CCCC(=O)NC3c4ccccc4CSc5ccccc35)CC2
InChI	InChI=1S/C28H30FN3OS/c29-22-11-13-23(14-12-22)32-18-16-31(17-19-32)15-5-10-27(33)30-28-24-7-2-1-6-21(24)20-34-26-9-4-3-8-25(26)28/h1-4,6-9,11-14,28H,5,10,15-20H2,(H,30,33)

InChI Key

WFNRNNUZFPVBSM-UHFFFAOYSA-N

Smiles

Fc1ccc(cc1)N2CCN(CCCC(=O)NC3c4ccccc4CSc5ccccc35)CC2

InChI

InChI=1S/C28H30FN3OS/c29-22-11-13-23(14-12-22)32-18-16-31(17-19-32)15-5-10-27(33)30-28-24-7-2-1-6-21(24)20-34-26-9-4-3-8-25(26)28/h1-4,6-9,11-14,28H,5,10,15-20H2,(H,30,33)

Property Name	Value
Molecular Formula	C28H30F1N3O1S1
Molecular Weight	475.21
AlogP	6.08
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	39.07
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H30F1N3O1S1

Molecular Weight

475.21

AlogP

6.08

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

39.07

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	103377-41-9
NORMAN SUSDAT
FDA SRS	N4MMI0J7PW

Resources

Reference

CAS NUMBER

103377-41-9

NORMAN SUSDAT

FDA SRS

N4MMI0J7PW

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

MONATEPIL

Structure

Physicochemical Descriptors

Cross References