EcoDrugPlus


Synonyms	Clamoxyquine
Status
Molecule Category	UNKNOWN
UNII	JUN13FZ6RF
EPA CompTox	DTXSID50180109

Synonyms

Clamoxyquine

Status

Molecule Category

UNKNOWN

UNII

JUN13FZ6RF

EPA CompTox

DTXSID50180109


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


InChI Key	HOFHLRCDGWSLHX-UHFFFAOYSA-N
Smiles	CCN(CC)CCCNCc1cc(Cl)c2cccnc2c1O
InChI	InChI=1S/C17H24ClN3O/c1-3-21(4-2)10-6-8-19-12-13-11-15(18)14-7-5-9-20-16(14)17(13)22/h5,7,9,11,19,22H,3-4,6,8,10,12H2,1-2H3

InChI Key

HOFHLRCDGWSLHX-UHFFFAOYSA-N

Smiles

CCN(CC)CCCNCc1cc(Cl)c2cccnc2c1O

InChI

InChI=1S/C17H24ClN3O/c1-3-21(4-2)10-6-8-19-12-13-11-15(18)14-7-5-9-20-16(14)17(13)22/h5,7,9,11,19,22H,3-4,6,8,10,12H2,1-2H3

Property Name	Value
Molecular Formula	C17H24ClN3O
Molecular Weight	321.85
AlogP	3.42
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	48.39
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H24ClN3O

Molecular Weight

321.85

AlogP

3.42

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

48.39

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

22.0

Resources	Reference
ChEMBL	CHEMBL2110791
FDA SRS	JUN13FZ6RF
PubChem	18029
SureChEMBL	SCHEMBL1815933
ZINC	ZINC000001571039

Resources

Reference

ChEMBL

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).

CLAMOXYQUIN

Structure

Physicochemical Descriptors

Cross References