EcoDrugPlus


Synonyms	PF-4776548 Pf-04776548
Status
Molecule Category	Free-form
UNII	CBR15S3HNJ

Synonyms

PF-4776548

Pf-04776548

Status

Molecule Category

Free-form

UNII

CBR15S3HNJ


InChI Key	OYKZKGBMHATGTA-UHFFFAOYSA-N
Smiles	COc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)CC3
InChI	InChI=1S/C18H16FN3O3/c1-25-16-8-12(19)3-2-11(16)10-21-6-4-13-14-5-7-22(24)18(23)17(14)20-9-15(13)21/h2-4,6,8-9,24H,5,7,10H2,1H3

InChI Key

OYKZKGBMHATGTA-UHFFFAOYSA-N

Smiles

COc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)CC3

InChI

InChI=1S/C18H16FN3O3/c1-25-16-8-12(19)3-2-11(16)10-21-6-4-13-14-5-7-22(24)18(23)17(14)20-9-15(13)21/h2-4,6,8-9,24H,5,7,10H2,1H3

Property Name	Value
Molecular Formula	C18H16FN3O3
Molecular Weight	341.34
AlogP	2.62
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	67.59
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H16FN3O3

Molecular Weight

341.34

AlogP

2.62

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

67.59

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

25.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	40.5	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Hydrolase

40.5

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Human immunodeficiency virus 1	0.15-6.68	1.5-40.5	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Human immunodeficiency virus 1

0.15-6.68

1.5-40.5

Resources	Reference
ChEMBL	CHEMBL3219143
FDA SRS	CBR15S3HNJ
ZINC	ZINC000169326987

Resources

Reference

ChEMBL

CHEMBL3219143

FDA SRS

CBR15S3HNJ

ZINC

ZINC000169326987

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

PF-04776548

Structure

Physicochemical Descriptors

Pharmacology

Cross References