EcoDrugPlus


Synonyms	Mk-8245
Status
Molecule Category	Free-form
UNII	537E7QE8LX
EPA CompTox	DTXSID80145625

Synonyms

Mk-8245

Status

Molecule Category

Free-form

UNII

537E7QE8LX

EPA CompTox

DTXSID80145625


InChI Key	UJEAABFSXKCSGI-UHFFFAOYSA-N
Smiles	O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1
InChI	InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)

InChI Key

UJEAABFSXKCSGI-UHFFFAOYSA-N

Smiles

O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1

InChI

InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)

Property Name	Value
Molecular Formula	C17H16BrFN6O4
Molecular Weight	467.26
AlogP	2.36
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	119.4
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C17H16BrFN6O4

Molecular Weight

467.26

AlogP

2.36

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

119.4

Molecular species

ACID

Aromatic Rings

3.0

Heavy Atoms

29.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	3-68	-	-	-
Enzyme	-	3-68	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Oxidoreductase

3-68

Enzyme

3-68

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	1-5	-	-	-
Mus musculus	-	3-3	-	-	36-89
Rattus norvegicus	-	3-68	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

1-5

Mus musculus

3-3

36-89

Rattus norvegicus

3-68

Resources	Reference
ChEMBL	CHEMBL1938870
DrugBank	DB13024
FDA SRS	537E7QE8LX
PubChem	24988881
SureChEMBL	SCHEMBL472978
ZINC	ZINC000043195878

Resources

Reference

ChEMBL

DrugBank

FDA SRS

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

MK-8245

Structure

Physicochemical Descriptors

Pharmacology

Cross References