EcoDrugPlus


Synonyms	MK0777 Mk-0777 Mk0777 TPA-023 TPA023
Status
Molecule Category	Free-form
UNII	1FI3KTC550
EPA CompTox	DTXSID10179938

Synonyms

MK0777

Mk-0777

Mk0777

TPA-023

TPA023

Status

Molecule Category

Free-form

UNII

1FI3KTC550

EPA CompTox

DTXSID10179938


InChI Key	QKIWQBLNTSQOLY-UHFFFAOYSA-N
Smiles	CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C
InChI	InChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3

InChI Key

QKIWQBLNTSQOLY-UHFFFAOYSA-N

Smiles

CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C

InChI

InChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3

Property Name	Value
Molecular Formula	C20H22FN7O
Molecular Weight	395.44
AlogP	3.42
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	5.0
Polar Surface Area	83.02
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C20H22FN7O

Molecular Weight

395.44

AlogP

3.42

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

5.0

Polar Surface Area

83.02

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

29.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Ligand-gated ion channel GABA-A receptor	-	-	-	0.2-0.31	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Ion channel Ligand-gated ion channel GABA-A receptor

0.2-0.31

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	0.2-0.54	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

0.2-0.54

Resources	Reference
ChEMBL	CHEMBL200177
DrugBank	DB12238
FDA SRS	1FI3KTC550
Guide to Pharmacology	4327
PubChem	9908684
SureChEMBL	SCHEMBL1042961
ZINC	ZINC000000602381

Resources

Reference

ChEMBL

CHEMBL200177

DrugBank

DB12238

FDA SRS

1FI3KTC550

Guide to Pharmacology

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-0777

Structure

Physicochemical Descriptors

Pharmacology

Cross References