EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	74ATQ0K1LA

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

74ATQ0K1LA


InChI Key	OJOSYHJYEWUYGU-UHFFFAOYSA-N
Smiles	CN1C(=O)N(C)c2ncn(CCN3CCC(CC3)c4c[nH]c5ccccc45)c2C1=O
InChI	InChI=1S/C22H26N6O2/c1-25-20-19(21(29)26(2)22(25)30)28(14-24-20)12-11-27-9-7-15(8-10-27)17-13-23-18-6-4-3-5-16(17)18/h3-6,13-15,23H,7-12H2,1-2H3

InChI Key

OJOSYHJYEWUYGU-UHFFFAOYSA-N

Smiles

CN1C(=O)N(C)c2ncn(CCN3CCC(CC3)c4c[nH]c5ccccc45)c2C1=O

InChI

InChI=1S/C22H26N6O2/c1-25-20-19(21(29)26(2)22(25)30)28(14-24-20)12-11-27-9-7-15(8-10-27)17-13-23-18-6-4-3-5-16(17)18/h3-6,13-15,23H,7-12H2,1-2H3

Property Name	Value
Molecular Formula	C22H26N6O2
Molecular Weight	406.21
AlogP	1.79
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	80.85
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H26N6O2

Molecular Weight

406.21

AlogP

1.79

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

80.85

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	102144-78-5
NORMAN SUSDAT
FDA SRS	74ATQ0K1LA

Resources

Reference

CAS NUMBER

102144-78-5

NORMAN SUSDAT

FDA SRS

74ATQ0K1LA

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TAMERIDONE

Structure

Physicochemical Descriptors

Cross References