EcoDrugPlus


Synonyms	D-1959 Reproterol
Status
Molecule Category	UNKNOWN
ATC	R03AC15 R03CC14
UNII	11941YC6RN
EPA CompTox	DTXSID8023553

Synonyms

D-1959

Reproterol

Status

Molecule Category

UNKNOWN

ATC

R03AC15 R03CC14

UNII

11941YC6RN

EPA CompTox

DTXSID8023553


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


InChI Key	WVLAAKXASPCBGT-UHFFFAOYSA-N
Smiles	Cn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O
InChI	InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3

InChI Key

WVLAAKXASPCBGT-UHFFFAOYSA-N

Smiles

Cn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O

InChI

InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3

Property Name	Value
Molecular Formula	C18H23N5O5
Molecular Weight	389.41
AlogP	-0.44
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	134.54
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C18H23N5O5

Molecular Weight

389.41

AlogP

-0.44

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

134.54

Molecular species

BASE

Aromatic Rings

3.0

Heavy Atoms

28.0

Resources	Reference
ChEBI	135612
ChEMBL	CHEMBL1095607
DrugBank	DB12846
DrugCentral	2368
FDA SRS	11941YC6RN
PubChem	25654
SureChEMBL	SCHEMBL83298

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).

REPROTEROL

Structure

Physicochemical Descriptors

Cross References