EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	SMYWZSKDBBOBMU-UHFFFAOYSA-N
Smiles	N#CC=1C=C(C=C(C#N)C1N=NC2=CC=C(C=C2)N(CC)CCC(=O)OC)C(=O)OCCOCC=C
InChI	InChI=1/C26H27N5O5/c1-4-12-35-13-14-36-26(33)19-15-20(17-27)25(21(16-19)18-28)30-29-22-6-8-23(9-7-22)31(5-2)11-10-24(32)34-3/h4,6-9,15-16H,1,5,10-14H2,2-3H3

InChI Key

SMYWZSKDBBOBMU-UHFFFAOYSA-N

Smiles

N#CC=1C=C(C=C(C#N)C1N=NC2=CC=C(C=C2)N(CC)CCC(=O)OC)C(=O)OCCOCC=C

InChI

InChI=1/C26H27N5O5/c1-4-12-35-13-14-36-26(33)19-15-20(17-27)25(21(16-19)18-28)30-29-22-6-8-23(9-7-22)31(5-2)11-10-24(32)34-3/h4,6-9,15-16H,1,5,10-14H2,2-3H3

Property Name	Value
Molecular Formula	C26H27N5O5
Molecular Weight	489.2
AlogP	4.59
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	13.0
Polar Surface Area	137.37
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C26H27N5O5

Molecular Weight

489.2

AlogP

4.59

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

13.0

Polar Surface Area

137.37

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	89138-27-2
NORMAN SUSDAT
PubChem	3021405

Resources

Reference

CAS NUMBER

89138-27-2

NORMAN SUSDAT

PubChem

3021405

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

2-(ALLYLOXY)ETHYL 3,5-DICYANO-4-[[4-[ETHYL(3-METHOXY-3-OXOPROPYL)AMINO]PHENYL]AZO]BENZOATE

Structure

Physicochemical Descriptors

Cross References