EcoDrugPlus


Trade Names	PENETREX
Synonyms	AT-2266 CI-919 Comprecin Enoxacin Flumark NSC-629661 NSC-758416 PD 107779 PD-107779 Penetrex
Status
Molecule Category	Free-form
ATC	J01MA04
UNII	325OGW249P
EPA CompTox	DTXSID5022984


InChI Key	IDYZIJYBMGIQMJ-UHFFFAOYSA-N
Smiles	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
InChI	InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)

Property Name	Value
Molecular Formula	C15H17FN4O3
Molecular Weight	320.32
AlogP	0.66
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	87.46
Molecular species	ZWITTERION
Aromatic Rings	2.0
Heavy Atoms	23.0

Mechanism of Action	Action	Reference
DNA gyrase inhibitor	INHIBITOR	PubMed PubMed PubMed PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Other nuclear protein	-	-	94	-	-
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	-	-	-	89.58-111.11

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Cricetulus griseus	-	-	-	-	89.58-111.11
Homo sapiens	-	-	94	-	-

Resources	Reference
ChEBI	157175
ChEMBL	CHEMBL826
DrugBank	DB00467
DrugCentral	1013
FDA SRS	325OGW249P
Human Metabolome Database	HMDB0014610
Guide to Pharmacology	8882
KEGG	C06979
PharmGKB	PA449462
PubChem	3229
SureChEMBL	SCHEMBL33963
ZINC	ZINC000019594549

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

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