EcoDrugPlus


Synonyms	COMPOUND-7173 Centhaquine PMZ-2010 PMZ2010
Status
Molecule Category	UNKNOWN
UNII	QD4VI0J9T5
EPA CompTox	DTXSID40206680

Synonyms

COMPOUND-7173

Centhaquine

PMZ-2010

PMZ2010

Status

Molecule Category

UNKNOWN

UNII

QD4VI0J9T5

EPA CompTox

DTXSID40206680


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


InChI Key	UJNWGFBJUHIJKK-UHFFFAOYSA-N
Smiles	Cc1cccc(N2CCN(CCc3ccc4ccccc4n3)CC2)c1
InChI	InChI=1S/C22H25N3/c1-18-5-4-7-21(17-18)25-15-13-24(14-16-25)12-11-20-10-9-19-6-2-3-8-22(19)23-20/h2-10,17H,11-16H2,1H3

InChI Key

UJNWGFBJUHIJKK-UHFFFAOYSA-N

Smiles

Cc1cccc(N2CCN(CCc3ccc4ccccc4n3)CC2)c1

InChI

InChI=1S/C22H25N3/c1-18-5-4-7-21(17-18)25-15-13-24(14-16-25)12-11-20-10-9-19-6-2-3-8-22(19)23-20/h2-10,17H,11-16H2,1H3

Property Name	Value
Molecular Formula	C22H25N3
Molecular Weight	331.46
AlogP	3.91
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	19.37
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H25N3

Molecular Weight

331.46

AlogP

3.91

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

4.0

Polar Surface Area

19.37

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

25.0

Resources	Reference
ChEMBL	CHEMBL4594437
FDA SRS	QD4VI0J9T5
PubChem	162163
SureChEMBL	SCHEMBL10029638
ZINC	ZINC000000001105

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).

CENTHAQUINE

Structure

Physicochemical Descriptors

Cross References