EcoDrugPlus


Synonyms	Fenclozic acid I.C.I. 54,450 ICI-54450
Status
Molecule Category	Free-form
UNII	58SRQ4DV53
EPA CompTox	DTXSID4046157

Synonyms

Fenclozic acid

I.C.I. 54,450

ICI-54450

Status

Molecule Category

Free-form

UNII

58SRQ4DV53

EPA CompTox

DTXSID4046157


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


InChI Key	APBSKHYXXKHJFK-UHFFFAOYSA-N
Smiles	O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1
InChI	InChI=1S/C11H8ClNO2S/c12-8-3-1-7(2-4-8)11-13-9(6-16-11)5-10(14)15/h1-4,6H,5H2,(H,14,15)

InChI Key

APBSKHYXXKHJFK-UHFFFAOYSA-N

Smiles

O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1

InChI

InChI=1S/C11H8ClNO2S/c12-8-3-1-7(2-4-8)11-13-9(6-16-11)5-10(14)15/h1-4,6H,5H2,(H,14,15)

Property Name	Value
Molecular Formula	C11H8ClNO2S
Molecular Weight	253.71
AlogP	3.09
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	50.19
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H8ClNO2S

Molecular Weight

253.71

AlogP

3.09

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

50.19

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

16.0

Resources	Reference
ChEMBL	CHEMBL1909282
FDA SRS	58SRQ4DV53
PubChem	28858
SureChEMBL	SCHEMBL27104
ZINC	ZINC000000001430

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC


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).

FENCLOZIC ACID

Structure

Physicochemical Descriptors

Cross References