EcoDrugPlus


Synonyms	Antrafenine
Status
Molecule Category	Free-form
UNII	21FS93Y6OE
EPA CompTox	DTXSID60203833

Synonyms

Antrafenine

Status

Molecule Category

Free-form

UNII

21FS93Y6OE

EPA CompTox

DTXSID60203833


InChI Key	NWGGKKGAFZIVBJ-UHFFFAOYSA-N
Smiles	O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12
InChI	InChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)

InChI Key

NWGGKKGAFZIVBJ-UHFFFAOYSA-N

Smiles

O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12

InChI

InChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)

Property Name	Value
Molecular Formula	C30H26F6N4O2
Molecular Weight	588.55
AlogP	7.0
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	57.7
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C30H26F6N4O2

Molecular Weight

588.55

AlogP

7.0

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

57.7

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

42.0

Mechanism of Action	Action	Reference
Prostaglandin-H2 D-isomerase inhibitor	INHIBITOR	PubMed

Mechanism of Action

Action

Reference

Prostaglandin-H2 D-isomerase inhibitor

INHIBITOR

PubMed

Resources	Reference
ChEBI	135841
ChEMBL	CHEMBL345524
DrugBank	DB01419
DrugCentral	3677
FDA SRS	21FS93Y6OE
Human Metabolome Database	HMDB0015488
PharmGKB	PA164784000
PubChem	68723
SureChEMBL	SCHEMBL24297
ZINC	ZINC000053073961

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

Human Metabolome Database

PharmGKB

PubChem

SureChEMBL

ZINC

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

ANTRAFENINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References