EcoDrugPlus


Synonyms	Cgp-3466 Omigapil
Status
Molecule Category	UNKNOWN
UNII	5V14HD0N4Q
EPA CompTox	DTXSID10171098

Synonyms

Cgp-3466

Omigapil

Status

Molecule Category

UNKNOWN

UNII

5V14HD0N4Q

EPA CompTox

DTXSID10171098


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


InChI Key	QLMMOGWZCFQAPU-UHFFFAOYSA-N
Smiles	C#CCN(C)CC1=Cc2ccccc2Oc2ccccc21
InChI	InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3

InChI Key

QLMMOGWZCFQAPU-UHFFFAOYSA-N

Smiles

C#CCN(C)CC1=Cc2ccccc2Oc2ccccc21

InChI

InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3

Property Name	Value
Molecular Formula	C19H17NO
Molecular Weight	275.35
AlogP	3.9
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	12.47
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C19H17NO

Molecular Weight

275.35

AlogP

3.9

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

3.0

Polar Surface Area

12.47

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

21.0

Resources	Reference
ChEBI	41778
ChEMBL	CHEMBL1232111
DrugBank	DB12879
FDA SRS	5V14HD0N4Q
PDB	DB0
PubChem	6419718
SureChEMBL	SCHEMBL333032
ZINC	ZINC000033943510

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

PDB

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).

OMIGAPIL

Structure

Physicochemical Descriptors

Cross References