EcoDrugPlus


Synonyms	PT-112 Thiourea, n-(5-bromo-2-pyridinyl)-n'-(2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl)-
Status
Molecule Category	Free-form
EPA CompTox	DTXSID70168348

Synonyms

PT-112

Thiourea, n-(5-bromo-2-pyridinyl)-n'-(2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl)-

Status

Molecule Category

Free-form

EPA CompTox

DTXSID70168348


InChI Key	DTHZUSMREBJMBT-UHFFFAOYSA-N
Smiles	CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1Cl
InChI	InChI=1S/C16H16BrClFN3OS/c1-2-23-13-5-4-12(19)11(15(13)18)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)

InChI Key

DTHZUSMREBJMBT-UHFFFAOYSA-N

Smiles

CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1Cl

InChI

InChI=1S/C16H16BrClFN3OS/c1-2-23-13-5-4-12(19)11(15(13)18)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)

Property Name	Value
Molecular Formula	C16H16BrClFN3OS
Molecular Weight	432.75
AlogP	4.56
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	46.18
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H16BrClFN3OS

Molecular Weight

432.75

AlogP

4.56

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

46.18

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

24.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	12-190	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Hydrolase

12-190

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Human immunodeficiency virus 1	-	12-190	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Human immunodeficiency virus 1

12-190

Resources	Reference
ChEMBL	CHEMBL398891
SureChEMBL	SCHEMBL6906082

Resources

Reference

ChEMBL

CHEMBL398891

SureChEMBL

SCHEMBL6906082

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

THIOUREA, N-(5-BROMO-2-PYRIDINYL)-N'-(2-(2-CHLORO-3-ETHOXY-6-FLUOROPHENYL)ETHYL)-

Structure

Physicochemical Descriptors

Pharmacology

Cross References