EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C7K8PK4Q0E

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C7K8PK4Q0E


InChI Key	PKXWXHGLEXOSQK-UHFFFAOYSA-N
Smiles	[H+].[Cl-].CCN(CC)C(=O)N1CCN(CCCc2nc3N(C)C(=O)N(C)C(=O)c3n2C)CC1
InChI	InChI=1S/C20H33N7O3/c1-6-26(7-2)20(30)27-13-11-25(12-14-27)10-8-9-15-21-17-16(22(15)3)18(28)24(5)19(29)23(17)4/h6-14H2,1-5H3

InChI Key

PKXWXHGLEXOSQK-UHFFFAOYSA-N

Smiles

[H+].[Cl-].CCN(CC)C(=O)N1CCN(CCCc2nc3N(C)C(=O)N(C)C(=O)c3n2C)CC1

InChI

InChI=1S/C20H33N7O3/c1-6-26(7-2)20(30)27-13-11-25(12-14-27)10-8-9-15-21-17-16(22(15)3)18(28)24(5)19(29)23(17)4/h6-14H2,1-5H3

Property Name	Value
Molecular Formula	C20H33N7O3
Molecular Weight	419.26
AlogP	-0.02
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	6.0
Polar Surface Area	88.61
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C20H33N7O3

Molecular Weight

419.26

AlogP

-0.02

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

6.0

Polar Surface Area

88.61

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	98833-92-2
NORMAN SUSDAT
FDA SRS	C7K8PK4Q0E

Resources

Reference

CAS NUMBER

98833-92-2

NORMAN SUSDAT

FDA SRS

C7K8PK4Q0E

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

STACOFYLLINE

Structure

Physicochemical Descriptors

Cross References