EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	739I2958C1

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

739I2958C1


InChI Key	MCMSJVMUSBZUCN-UHFFFAOYSA-N
Smiles	[H+].[Cl-].COc1cc2CCN3C(=O)N(C)C(C=C3c2cc1OC)=Nc4c(C)cc(C)cc4C
InChI	InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3

InChI Key

MCMSJVMUSBZUCN-UHFFFAOYSA-N

Smiles

[H+].[Cl-].COc1cc2CCN3C(=O)N(C)C(C=C3c2cc1OC)=Nc4c(C)cc(C)cc4C

InChI

InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3

Property Name	Value
Molecular Formula	C24H27N3O3
Molecular Weight	405.21
AlogP	3.58
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	57.75
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H27N3O3

Molecular Weight

405.21

AlogP

3.58

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

57.75

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	79855-88-2
NORMAN SUSDAT
FDA SRS	739I2958C1

Resources

Reference

CAS NUMBER

79855-88-2

NORMAN SUSDAT

FDA SRS

739I2958C1

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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