EcoDrugPlus


Synonyms	Vapitadine
Status
Molecule Category	UNKNOWN
UNII	Z5014VUX83
EPA CompTox	DTXSID40229632

Synonyms

Vapitadine

Status

Molecule Category

UNKNOWN

UNII

Z5014VUX83

EPA CompTox

DTXSID40229632


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


InChI Key	VQWGYPVNVICKFC-UHFFFAOYSA-N
Smiles	NC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1
InChI	InChI=1S/C17H20N4O/c18-15(22)14-11-20-16-17(6-8-19-9-7-17)13-4-2-1-3-12(13)5-10-21(14)16/h1-4,11,19H,5-10H2,(H2,18,22)

InChI Key

VQWGYPVNVICKFC-UHFFFAOYSA-N

Smiles

NC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1

InChI

InChI=1S/C17H20N4O/c18-15(22)14-11-20-16-17(6-8-19-9-7-17)13-4-2-1-3-12(13)5-10-21(14)16/h1-4,11,19H,5-10H2,(H2,18,22)

Property Name	Value
Molecular Formula	C17H20N4O
Molecular Weight	296.37
AlogP	1.21
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	72.94
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H20N4O

Molecular Weight

296.37

AlogP

1.21

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

72.94

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

22.0

Resources	Reference
ChEMBL	CHEMBL369075
DrugBank	DB05738
FDA SRS	Z5014VUX83
PubChem	9842252
SureChEMBL	SCHEMBL6440903
ZINC	ZINC000000008768

Resources

Reference

ChEMBL

DrugBank

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).

VAPITADINE

Structure

Physicochemical Descriptors

Cross References