EcoDrugPlus


Synonyms	DP-4088 DPOC 4088 Dpoc-4088
Status
Molecule Category	Free-form
UNII	S6MPG81Y84

Synonyms

DP-4088

DPOC 4088

Dpoc-4088

Status

Molecule Category

Free-form

UNII

S6MPG81Y84


InChI Key	AATHXZYXWMKUFC-UHFFFAOYSA-N
Smiles	O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1F
InChI	InChI=1S/C19H16ClF3N6O2/c20-15-9-27-17(28-11-19(22,23)14-5-1-2-6-25-14)18(31)29(15)10-16(30)26-8-13-12(21)4-3-7-24-13/h1-7,9H,8,10-11H2,(H,26,30)(H,27,28)

InChI Key

AATHXZYXWMKUFC-UHFFFAOYSA-N

Smiles

O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1F

InChI

InChI=1S/C19H16ClF3N6O2/c20-15-9-27-17(28-11-19(22,23)14-5-1-2-6-25-14)18(31)29(15)10-16(30)26-8-13-12(21)4-3-7-24-13/h1-7,9H,8,10-11H2,(H,26,30)(H,27,28)

Property Name	Value
Molecular Formula	C19H16ClF3N6O2
Molecular Weight	452.82
AlogP	2.35
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	101.8
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C19H16ClF3N6O2

Molecular Weight

452.82

AlogP

2.35

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

101.8

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

31.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily	-	-	-	5.2-5.2	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily

5.2-5.2

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	5.2-5.2	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

5.2-5.2

Resources	Reference
ChEMBL	CHEMBL30054
FDA SRS	S6MPG81Y84
SureChEMBL	SCHEMBL12636557
ZINC	ZINC000000590184

Resources

Reference

ChEMBL

FDA SRS

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

DPOC-4088

Structure

Physicochemical Descriptors

Pharmacology

Cross References