EcoDrugPlus


Synonyms	Amoproxan CERM 730 CERM-730
Status
Molecule Category	UNKNOWN
UNII	27RL57FCYM
EPA CompTox	DTXSID6048838

Synonyms

Amoproxan

CERM 730

CERM-730

Status

Molecule Category

UNKNOWN

UNII

27RL57FCYM

EPA CompTox

DTXSID6048838


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


InChI Key	YOKPRDAUBGOISU-UHFFFAOYSA-N
Smiles	COc1cc(C(=O)OC(COCCC(C)C)CN2CCOCC2)cc(OC)c1OC
InChI	InChI=1S/C22H35NO7/c1-16(2)6-9-29-15-18(14-23-7-10-28-11-8-23)30-22(24)17-12-19(25-3)21(27-5)20(13-17)26-4/h12-13,16,18H,6-11,14-15H2,1-5H3

InChI Key

YOKPRDAUBGOISU-UHFFFAOYSA-N

Smiles

COc1cc(C(=O)OC(COCCC(C)C)CN2CCOCC2)cc(OC)c1OC

InChI

InChI=1S/C22H35NO7/c1-16(2)6-9-29-15-18(14-23-7-10-28-11-8-23)30-22(24)17-12-19(25-3)21(27-5)20(13-17)26-4/h12-13,16,18H,6-11,14-15H2,1-5H3

Property Name	Value
Molecular Formula	C22H35NO7
Molecular Weight	425.52
AlogP	2.63
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	12.0
Polar Surface Area	75.69
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H35NO7

Molecular Weight

425.52

AlogP

2.63

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

12.0

Polar Surface Area

75.69

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

30.0

Resources	Reference
ChEMBL	CHEMBL2104537
FDA SRS	27RL57FCYM
PubChem	31473
SureChEMBL	SCHEMBL310649

Resources

Reference

ChEMBL

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).

AMOPROXAN

Structure

Physicochemical Descriptors

Cross References