EcoDrugPlus


Synonyms	Amibegron SR-58611 SR58611
Status
Molecule Category	UNKNOWN
UNII	PDQ3ME68U3

Synonyms

Amibegron

SR-58611

SR58611

Status

Molecule Category

UNKNOWN

UNII

PDQ3ME68U3


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


InChI Key	RDJQCOBTKKAQAH-FPOVZHCZSA-N
Smiles	CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2
InChI	InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/t19-,21-/m0/s1

InChI Key

RDJQCOBTKKAQAH-FPOVZHCZSA-N

Smiles

CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2

InChI

InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/t19-,21-/m0/s1

Property Name	Value
Molecular Formula	C22H26ClNO4
Molecular Weight	403.91
AlogP	3.46
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	67.79
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H26ClNO4

Molecular Weight

403.91

AlogP

3.46

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

67.79

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

28.0

Resources	Reference
ChEMBL	CHEMBL1193948
DrugBank	DB05395
FDA SRS	PDQ3ME68U3
Guide to Pharmacology	568
PubChem	3035442
SureChEMBL	SCHEMBL2052478
ZINC	ZINC000003797401

Resources

Reference

ChEMBL

CHEMBL1193948

DrugBank

DB05395

FDA SRS

PDQ3ME68U3

Guide to Pharmacology

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).

AMIBEGRON

Structure

Physicochemical Descriptors

Cross References