EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	24G45TQO8A
EPA CompTox	DTXSID40234943

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

24G45TQO8A

EPA CompTox

DTXSID40234943


InChI Key	NOSNJBQFOSLJCA-UHFFFAOYSA-N
Smiles	[Cl-].O=c1cc(n(n1CCCN1CCN(CC1)c1ncccc1)c1ccccc1)c1ccccc1.[H+]
InChI	InChI=1S/C27H29N5O/c33-27-22-25(23-10-3-1-4-11-23)32(24-12-5-2-6-13-24)31(27)17-9-16-29-18-20-30(21-19-29)26-14-7-8-15-28-26/h1-8,10-15,22H,9,16-21H2

InChI Key

NOSNJBQFOSLJCA-UHFFFAOYSA-N

Smiles

[Cl-].O=c1cc(n(n1CCCN1CCN(CC1)c1ncccc1)c1ccccc1)c1ccccc1.[H+]

InChI

InChI=1S/C27H29N5O/c33-27-22-25(23-10-3-1-4-11-23)32(24-12-5-2-6-13-24)31(27)17-9-16-29-18-20-30(21-19-29)26-14-7-8-15-28-26/h1-8,10-15,22H,9,16-21H2

Property Name	Value
Molecular Formula	C27H29N5O1
Molecular Weight	439.24
AlogP	3.91
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	46.3
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H29N5O1

Molecular Weight

439.24

AlogP

3.91

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

46.3

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	85673-87-6
NORMAN SUSDAT
FDA SRS	24G45TQO8A
PubChem	65642
ChemSpider	59080.0

Resources

Reference

CAS NUMBER

85673-87-6

NORMAN SUSDAT

FDA SRS

24G45TQO8A

PubChem

65642

ChemSpider

59080.0

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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