EcoDrugPlus


Synonyms	Bedoradrine
Status
Molecule Category	UNKNOWN
UNII	4EAR229231
EPA CompTox	DTXSID60173123

Synonyms

Bedoradrine

Status

Molecule Category

UNKNOWN

UNII

4EAR229231

EPA CompTox

DTXSID60173123


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


InChI Key	OANCEOSLKSTLTA-REWPJTCUSA-N
Smiles	CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)c(CCO)c1)CC2
InChI	InChI=1S/C24H32N2O5/c1-26(2)24(30)15-31-21-7-4-16-3-6-20(12-19(16)13-21)25-14-23(29)17-5-8-22(28)18(11-17)9-10-27/h4-5,7-8,11,13,20,23,25,27-29H,3,6,9-10,12,14-15H2,1-2H3/t20-,23-/m0/s1

InChI Key

OANCEOSLKSTLTA-REWPJTCUSA-N

Smiles

CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)c(CCO)c1)CC2

InChI

InChI=1S/C24H32N2O5/c1-26(2)24(30)15-31-21-7-4-16-3-6-20(12-19(16)13-21)25-14-23(29)17-5-8-22(28)18(11-17)9-10-27/h4-5,7-8,11,13,20,23,25,27-29H,3,6,9-10,12,14-15H2,1-2H3/t20-,23-/m0/s1

Property Name	Value
Molecular Formula	C24H32N2O5
Molecular Weight	428.53
AlogP	1.57
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	102.26
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C24H32N2O5

Molecular Weight

428.53

AlogP

1.57

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

102.26

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

31.0

Resources	Reference
ChEMBL	CHEMBL2111083
DrugBank	DB05590
FDA SRS	4EAR229231
PubChem	9963057
SureChEMBL	SCHEMBL3828780
ZINC	ZINC000000584203

Resources

Reference

ChEMBL

DrugBank

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).

BEDORADRINE

Structure

Physicochemical Descriptors

Cross References