EcoDrugPlus


Synonyms	Cinitapride Paxapride
Status
Molecule Category	UNKNOWN
ATC	A03FA08
UNII	R8I97I2L24

Synonyms

Cinitapride

Paxapride

Status

Molecule Category

UNKNOWN

ATC

A03FA08

UNII

R8I97I2L24


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


InChI Key	ZDLBNXXKDMLZMF-UHFFFAOYSA-N
Smiles	CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC2CC=CCC2)CC1
InChI	InChI=1S/C21H30N4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26)

InChI Key

ZDLBNXXKDMLZMF-UHFFFAOYSA-N

Smiles

CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC2CC=CCC2)CC1

InChI

InChI=1S/C21H30N4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26)

Property Name	Value
Molecular Formula	C21H30N4O4
Molecular Weight	402.5
AlogP	3.13
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	110.73
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C21H30N4O4

Molecular Weight

402.5

AlogP

3.13

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

110.73

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

29.0

Resources	Reference
ChEBI	135642
ChEMBL	CHEMBL2104523
DrugBank	DB08810
DrugCentral	652
FDA SRS	R8I97I2L24
Human Metabolome Database	HMDB0015698
PubChem	68867
SureChEMBL	SCHEMBL476454

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

Human Metabolome Database

HMDB0015698

PubChem

68867

SureChEMBL

SCHEMBL476454


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).

CINITAPRIDE

Structure

Physicochemical Descriptors

Cross References