EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M2P654EPA5
EPA CompTox	DTXSID1047366

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M2P654EPA5

EPA CompTox

DTXSID1047366


InChI Key	OCSHTBUKRNOLMC-UHFFFAOYSA-N
Smiles	C1=CC(=CC(=C1)F)CN2C3=C(C=C(C=C3)F)C=C2C(=O)NC4=CC5=C(C=C4)NC=C5
InChI	InChI=1S/C24H17F2N3O/c25-18-3-1-2-15(10-18)14-29-22-7-4-19(26)11-17(22)13-23(29)24(30)28-20-5-6-21-16(12-20)8-9-27-21/h1-13,27H,14H2,(H,28,30)

InChI Key

OCSHTBUKRNOLMC-UHFFFAOYSA-N

Smiles

C1=CC(=CC(=C1)F)CN2C3=C(C=C(C=C3)F)C=C2C(=O)NC4=CC5=C(C=C4)NC=C5

InChI

InChI=1S/C24H17F2N3O/c25-18-3-1-2-15(10-18)14-29-22-7-4-19(26)11-17(22)13-23(29)24(30)28-20-5-6-21-16(12-20)8-9-27-21/h1-13,27H,14H2,(H,28,30)

Property Name	Value
Molecular Formula	C24H17F2N3O1
Molecular Weight	401.13
AlogP	5.7
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	49.82
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H17F2N3O1

Molecular Weight

401.13

AlogP

5.7

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

49.82

Heavy Atoms

30.0

Resources	Reference
NORMAN SUSDAT
FDA SRS	M2P654EPA5
PubChem	53316382
ChemSpider	29786997.0

Resources

Reference

NORMAN SUSDAT

FDA SRS

M2P654EPA5

PubChem

53316382

ChemSpider

29786997.0

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

SAR115740

Structure

Physicochemical Descriptors

Cross References