EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	A3LEI4P1NB

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

A3LEI4P1NB


InChI Key	MVORZMQFXBLMHM-UHFFFAOYSA-N
Smiles	[Cu++].CC(O)=O.CC(O)=O.NCCCCC(NC(=O)C(Cc1[nH]cnc1)NC(=O)CN)C([O-])=O.NCCCCC(NC(=O)C(Cc2[nH]cnc2)[N-]C(=O)CN)C([O-])=O.[H+]
InChI	InChI=1S/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)

InChI Key

MVORZMQFXBLMHM-UHFFFAOYSA-N

Smiles

[Cu++].CC(O)=O.CC(O)=O.NCCCCC(NC(=O)C(Cc1[nH]cnc1)NC(=O)CN)C([O-])=O.NCCCCC(NC(=O)C(Cc2[nH]cnc2)[N-]C(=O)CN)C([O-])=O.[H+]

InChI

InChI=1S/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)

Property Name	Value
Molecular Formula	C14H24N6O4
Molecular Weight	340.19
AlogP	-0.23
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	11.0
Polar Surface Area	183.2
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C14H24N6O4

Molecular Weight

340.19

AlogP

-0.23

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

11.0

Polar Surface Area

183.2

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	130120-57-9
NORMAN SUSDAT
FDA SRS	A3LEI4P1NB

Resources

Reference

CAS NUMBER

130120-57-9

NORMAN SUSDAT

FDA SRS

A3LEI4P1NB

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...

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Last update: Monday, 3 November 2025

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Structure

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