EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F1DZD948G6

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F1DZD948G6


InChI Key	XHMFPDMOPBXSDM-UHFFFAOYSA-N
Smiles	Clc1ccc2c(Nc3ccccc3C(=O)OCCNC(=O)c4cccnc4)ccnc2c1
InChI	InChI=1S/C24H19ClN4O3/c25-17-7-8-18-21(9-11-27-22(18)14-17)29-20-6-2-1-5-19(20)24(31)32-13-12-28-23(30)16-4-3-10-26-15-16/h1-11,14-15H,12-13H2,(H,27,29)(H,28,30)

InChI Key

XHMFPDMOPBXSDM-UHFFFAOYSA-N

Smiles

Clc1ccc2c(Nc3ccccc3C(=O)OCCNC(=O)c4cccnc4)ccnc2c1

InChI

InChI=1S/C24H19ClN4O3/c25-17-7-8-18-21(9-11-27-22(18)14-17)29-20-6-2-1-5-19(20)24(31)32-13-12-28-23(30)16-4-3-10-26-15-16/h1-11,14-15H,12-13H2,(H,27,29)(H,28,30)

Property Name	Value
Molecular Formula	C24H19Cl1N4O3
Molecular Weight	446.11
AlogP	5.19
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	96.7
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C24H19Cl1N4O3

Molecular Weight

446.11

AlogP

5.19

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

96.7

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	64039-88-9
NORMAN SUSDAT
FDA SRS	F1DZD948G6

Resources

Reference

CAS NUMBER

64039-88-9

NORMAN SUSDAT

FDA SRS

F1DZD948G6

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

NICAFENINE

Structure

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