EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	96521WL61B

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

96521WL61B


InChI Key	QDZIHWBJFUNKOF-UHFFFAOYSA-N
Smiles	CNCCNc1ccc2N(CCNCCO)Nc3c4C(=O)C=CC(=O)c4c(O)c1c23
InChI	InChI=1S/C21H25N5O4/c1-22-6-7-24-12-2-3-13-17-16(12)21(30)19-15(29)5-4-14(28)18(19)20(17)25-26(13)10-8-23-9-11-27/h2-5,22-25,27,30H,6-11H2,1H3

InChI Key

QDZIHWBJFUNKOF-UHFFFAOYSA-N

Smiles

CNCCNc1ccc2N(CCNCCO)Nc3c4C(=O)C=CC(=O)c4c(O)c1c23

InChI

InChI=1S/C21H25N5O4/c1-22-6-7-24-12-2-3-13-17-16(12)21(30)19-15(29)5-4-14(28)18(19)20(17)25-26(13)10-8-23-9-11-27/h2-5,22-25,27,30H,6-11H2,1H3

Property Name	Value
Molecular Formula	C21H25N5O4
Molecular Weight	411.19
AlogP	0.84
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	9.0
Polar Surface Area	125.96
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C21H25N5O4

Molecular Weight

411.19

AlogP

0.84

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

9.0

Polar Surface Area

125.96

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	91441-48-4
NORMAN SUSDAT
FDA SRS	96521WL61B

Resources

Reference

CAS NUMBER

91441-48-4

NORMAN SUSDAT

FDA SRS

96521WL61B

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

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