EcoDrugPlus


Synonyms	Letrazuril
Status
Molecule Category	UNKNOWN
UNII	U8736VCB22
EPA CompTox	DTXSID60869392

Synonyms

Letrazuril

Status

Molecule Category

UNKNOWN

UNII

U8736VCB22

EPA CompTox

DTXSID60869392


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	XQKYUBTUOHHNDV-UHFFFAOYSA-N
Smiles	N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl
InChI	InChI=1S/C17H9Cl2FN4O2/c18-13-5-11(24-17(26)23-15(25)8-22-24)6-14(19)16(13)12(7-21)9-1-3-10(20)4-2-9/h1-6,8,12H,(H,23,25,26)

InChI Key

XQKYUBTUOHHNDV-UHFFFAOYSA-N

Smiles

N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl

InChI

InChI=1S/C17H9Cl2FN4O2/c18-13-5-11(24-17(26)23-15(25)8-22-24)6-14(19)16(13)12(7-21)9-1-3-10(20)4-2-9/h1-6,8,12H,(H,23,25,26)

Property Name	Value
Molecular Formula	C17H9Cl2FN4O2
Molecular Weight	391.19
AlogP	3.02
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	91.54
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C17H9Cl2FN4O2

Molecular Weight

391.19

AlogP

3.02

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

91.54

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

26.0

Resources	Reference
ChEMBL	CHEMBL2104819
DrugBank	DB12663
FDA SRS	U8736VCB22
PubChem	59745
SureChEMBL	SCHEMBL466345

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

LETRAZURIL

Structure

Physicochemical Descriptors

Cross References