EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O8G173034U
EPA CompTox	DTXSID60231611

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O8G173034U

EPA CompTox

DTXSID60231611


InChI Key	PMEYQPKJAPXGPS-UHFFFAOYSA-N
Smiles	CN1C(=O)N(C)c2ncn(CCN3CCC(CC3)C(=O)c4ccc(F)cc4)c2C1=O
InChI	InChI=1S/C21H24FN5O3/c1-24-19-17(20(29)25(2)21(24)30)27(13-23-19)12-11-26-9-7-15(8-10-26)18(28)14-3-5-16(22)6-4-14/h3-6,13,15H,7-12H2,1-2H3

InChI Key

PMEYQPKJAPXGPS-UHFFFAOYSA-N

Smiles

CN1C(=O)N(C)c2ncn(CCN3CCC(CC3)C(=O)c4ccc(F)cc4)c2C1=O

InChI

InChI=1S/C21H24FN5O3/c1-24-19-17(20(29)25(2)21(24)30)27(13-23-19)12-11-26-9-7-15(8-10-26)18(28)14-3-5-16(22)6-4-14/h3-6,13,15H,7-12H2,1-2H3

Property Name	Value
Molecular Formula	C21H24F1N5O3
Molecular Weight	413.19
AlogP	1.17
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	5.0
Polar Surface Area	82.13
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C21H24F1N5O3

Molecular Weight

413.19

AlogP

1.17

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

5.0

Polar Surface Area

82.13

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	82190-91-8
NORMAN SUSDAT
FDA SRS	O8G173034U

Resources

Reference

CAS NUMBER

82190-91-8

NORMAN SUSDAT

FDA SRS

O8G173034U

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

FLUFYLLINE

Structure

Physicochemical Descriptors

Cross References