EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M69H5TDQ1K

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M69H5TDQ1K


InChI Key	RUELBIYEEYFIQA-UHFFFAOYSA-N
Smiles	CN1C(=O)N(C)c2ncn(CCCCN3CCC(CC3)C(=O)c4ccc(F)cc4)c2C1=O
InChI	InChI=1S/C23H28FN5O3/c1-26-21-19(22(31)27(2)23(26)32)29(15-25-21)12-4-3-11-28-13-9-17(10-14-28)20(30)16-5-7-18(24)8-6-16/h5-8,15,17H,3-4,9-14H2,1-2H3

InChI Key

RUELBIYEEYFIQA-UHFFFAOYSA-N

Smiles

CN1C(=O)N(C)c2ncn(CCCCN3CCC(CC3)C(=O)c4ccc(F)cc4)c2C1=O

InChI

InChI=1S/C23H28FN5O3/c1-26-21-19(22(31)27(2)23(26)32)29(15-25-21)12-4-3-11-28-13-9-17(10-14-28)20(30)16-5-7-18(24)8-6-16/h5-8,15,17H,3-4,9-14H2,1-2H3

Property Name	Value
Molecular Formula	C23H28F1N5O3
Molecular Weight	441.22
AlogP	1.95
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	7.0
Polar Surface Area	82.13
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C23H28F1N5O3

Molecular Weight

441.22

AlogP

1.95

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

7.0

Polar Surface Area

82.13

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	110390-84-6
NORMAN SUSDAT
FDA SRS	M69H5TDQ1K

Resources

Reference

CAS NUMBER

110390-84-6

NORMAN SUSDAT

FDA SRS

M69H5TDQ1K

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

PERBUFYLLINE

Structure

Physicochemical Descriptors

Cross References