EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50433001

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50433001


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


InChI Key	URKVBEKZCMUTQC-UHFFFAOYSA-N
Smiles	CN1CCCCC1CN2C=C(C3=CC=CC=C32)C(=O)C4=CC=CC5=CC=CC=C54
InChI	InChI=1S/C26H26N2O/c1-27-16-7-6-11-20(27)17-28-18-24(22-13-4-5-15-25(22)28)26(29)23-14-8-10-19-9-2-3-12-21(19)23/h2-5,8-10,12-15,18,20H,6-7,11,16-17H2,1H3

InChI Key

URKVBEKZCMUTQC-UHFFFAOYSA-N

Smiles

CN1CCCCC1CN2C=C(C3=CC=CC=C32)C(=O)C4=CC=CC5=CC=CC=C54

InChI

InChI=1S/C26H26N2O/c1-27-16-7-6-11-20(27)17-28-18-24(22-13-4-5-15-25(22)28)26(29)23-14-8-10-19-9-2-3-12-21(19)23/h2-5,8-10,12-15,18,20H,6-7,11,16-17H2,1H3

Property Name	Value
Molecular Formula	C26H26N2O1
Molecular Weight	382.2
AlogP	5.51
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	25.24
Molecular species	None
Aromatic Rings	4.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C26H26N2O1

Molecular Weight

382.2

AlogP

5.51

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

4.0

Polar Surface Area

25.24

Molecular species

None

Aromatic Rings

4.0

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	137642-54-7
NORMAN SUSDAT
PubChem	9929889
ChemSpider	8105520.0

Resources

Reference

CAS NUMBER

137642-54-7

NORMAN SUSDAT

PubChem

9929889

ChemSpider

8105520.0


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).

{1-[(1-METHYLPIPERIDIN-2-YL)METHYL]-1H-INDOL-3-YL}(NAPHTHALEN-1-YL)METHANONE

Structure

Physicochemical Descriptors

Cross References