EcoDrugPlus


Synonyms	Pf-06282999
Status
Molecule Category	Free-form
UNII	YO3O4Q2NC8

Synonyms

Pf-06282999

Status

Molecule Category

Free-form

UNII

YO3O4Q2NC8


InChI Key	ICYNYWFGIDGBRD-UHFFFAOYSA-N
Smiles	COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
InChI	InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)

InChI Key

ICYNYWFGIDGBRD-UHFFFAOYSA-N

Smiles

COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O

InChI

InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)

Property Name	Value
Molecular Formula	C13H12ClN3O3S
Molecular Weight	325.78
AlogP	1.72
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	90.11
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H12ClN3O3S

Molecular Weight

325.78

AlogP

1.72

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

90.11

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

21.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	-	-	316.23	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Oxidoreductase

316.23

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	316.23	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

316.23

Resources	Reference
ChEMBL	CHEMBL3633460
DrugBank	DB11683
FDA SRS	YO3O4Q2NC8
Guide to Pharmacology	10053
PubChem	71571306
SureChEMBL	SCHEMBL14936135
ZINC	ZINC000205775084

Resources

Reference

ChEMBL

CHEMBL3633460

DrugBank

DB11683

FDA SRS

YO3O4Q2NC8

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

PF-06282999

Structure

Physicochemical Descriptors

Pharmacology

Cross References