EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2A9QP32MD4
EPA CompTox	DTXSID30166724

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2A9QP32MD4

EPA CompTox

DTXSID30166724


InChI Key	DKWNMCUOEDMMIN-PKOBYXMFSA-N
Smiles	NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
InChI	InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1

InChI Key

DKWNMCUOEDMMIN-PKOBYXMFSA-N

Smiles

NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1

InChI

InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1

Property Name	Value
Molecular Formula	C22H31N5O4
Molecular Weight	429.24
AlogP	1.65
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	9.0
Polar Surface Area	152.1
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C22H31N5O4

Molecular Weight

429.24

AlogP

1.65

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

9.0

Polar Surface Area

152.1

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	159776-70-2
NORMAN SUSDAT
FDA SRS	2A9QP32MD4
PubChem	183797
ChemSpider	159822.0

Resources

Reference

CAS NUMBER

159776-70-2

NORMAN SUSDAT

FDA SRS

2A9QP32MD4

PubChem

183797

ChemSpider

159822.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

MELAGATRAN

Structure

Physicochemical Descriptors

Cross References