EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G4N2F166MN

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G4N2F166MN


InChI Key	YRMLUAGKHYADKJ-UHFFFAOYSA-N
Smiles	CCc1ccc(cc1)c2nc3ccc(C)cn3c2CN(C)C(=O)CC(C)C
InChI	InChI=1S/C23H29N3O/c1-6-18-8-10-19(11-9-18)23-20(15-25(5)22(27)13-16(2)3)26-14-17(4)7-12-21(26)24-23/h7-12,14,16H,6,13,15H2,1-5H3

InChI Key

YRMLUAGKHYADKJ-UHFFFAOYSA-N

Smiles

CCc1ccc(cc1)c2nc3ccc(C)cn3c2CN(C)C(=O)CC(C)C

InChI

InChI=1S/C23H29N3O/c1-6-18-8-10-19(11-9-18)23-20(15-25(5)22(27)13-16(2)3)26-14-17(4)7-12-21(26)24-23/h7-12,14,16H,6,13,15H2,1-5H3

Property Name	Value
Molecular Formula	C23H29N3O1
Molecular Weight	363.23
AlogP	4.88
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	37.61
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H29N3O1

Molecular Weight

363.23

AlogP

4.88

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

37.61

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	103844-77-5
NORMAN SUSDAT
FDA SRS	G4N2F166MN

Resources

Reference

CAS NUMBER

103844-77-5

NORMAN SUSDAT

FDA SRS

G4N2F166MN

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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Structure

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