EcoDrugPlus


Synonyms	BA-253 BA253 Oxitropium bromide Oxivent Tersigan
Status
Molecule Category	Salt-form
ATC	R03BB02
UNII	SF4NW7NH7C

Synonyms

BA-253

BA253

Oxitropium bromide

Oxivent

Tersigan

Status

Molecule Category

Salt-form

ATC

R03BB02

UNII

SF4NW7NH7C


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


InChI Key	LCELQERNWLBPSY-YAYGZGPXSA-M
Smiles	CC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
InChI	InChI=1S/C19H26NO4.BrH/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12;/h4-8,13-18,21H,3,9-11H2,1-2H3;1H/q+1;/p-1/t13?,14-,15-,16+,17-,18+,20?;/m1./s1

InChI Key

LCELQERNWLBPSY-YAYGZGPXSA-M

Smiles

CC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]

InChI

InChI=1S/C19H26NO4.BrH/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12;/h4-8,13-18,21H,3,9-11H2,1-2H3;1H/q+1;/p-1/t13?,14-,15-,16+,17-,18+,20?;/m1./s1

Property Name	Value
Molecular Formula	C19H26BrNO4
Molecular Weight	412.32
AlogP	1.45
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	59.06
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H26BrNO4

Molecular Weight

412.32

AlogP

1.45

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

59.06

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

24.0

Resources	Reference
ChEMBL	CHEMBL4297109
FDA SRS	SF4NW7NH7C

Resources

Reference

ChEMBL

CHEMBL4297109

FDA SRS

SF4NW7NH7C


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).

OXITROPIUM BROMIDE

Structure

Physicochemical Descriptors

Cross References