EcoDrugPlus


Synonyms	AT 327 AT-327 CR-662 CRJ662 Tipepidine Tipepidine hibenzate
Status
Molecule Category	UNKNOWN
ATC	R05DB24
UNII	2260ZP67IT
EPA CompTox	DTXSID2022626

Synonyms

AT 327

AT-327

CR-662

CRJ662

Tipepidine

Tipepidine hibenzate

Status

Molecule Category

UNKNOWN

ATC

R05DB24

UNII

2260ZP67IT

EPA CompTox

DTXSID2022626


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


InChI Key	JWIXXNLOKOAAQT-UHFFFAOYSA-N
Smiles	CN1CCCC(=C(c2cccs2)c2cccs2)C1
InChI	InChI=1S/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3

InChI Key

JWIXXNLOKOAAQT-UHFFFAOYSA-N

Smiles

CN1CCCC(=C(c2cccs2)c2cccs2)C1

InChI

InChI=1S/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3

Property Name	Value
Molecular Formula	C15H17NS2
Molecular Weight	275.44
AlogP	4.34
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	3.24
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H17NS2

Molecular Weight

275.44

AlogP

4.34

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

3.24

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

18.0

Resources	Reference
ChEBI	135141
ChEMBL	CHEMBL1899506
DrugBank	DB13474
DrugCentral	253
FDA SRS	2260ZP67IT
PubChem	5484
SureChEMBL	SCHEMBL410090
ZINC	ZINC000055161150

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

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).

TIPEPIDINE

Structure

Physicochemical Descriptors

Cross References