EcoDrugPlus


Synonyms	Pinaverium Pinaverium cation Pinaverium ion
Status
Molecule Category	Free-form
ATC	A03AX04
UNII	U2368VVE7O

Synonyms

Pinaverium

Pinaverium cation

Pinaverium ion

Status

Molecule Category

Free-form

ATC

A03AX04

UNII

U2368VVE7O


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


InChI Key	DDHUTBKXLWCZCO-UHFFFAOYSA-N
Smiles	COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC
InChI	InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1

InChI Key

DDHUTBKXLWCZCO-UHFFFAOYSA-N

Smiles

COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC

InChI

InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1

Property Name	Value
Molecular Formula	C26H41BrNO4+
Molecular Weight	511.52
AlogP	5.29
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	10.0
Polar Surface Area	36.92
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C26H41BrNO4+

Molecular Weight

511.52

AlogP

5.29

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

10.0

Polar Surface Area

36.92

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

32.0

Resources	Reference
ChEBI	135811
ChEMBL	CHEMBL1909324
DrugBank	DB09090
DrugCentral	2174
FDA SRS	U2368VVE7O
PubChem	40704
SureChEMBL	SCHEMBL312166

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

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).

PINAVERIUM

Structure

Physicochemical Descriptors

Cross References