EcoDrugPlus


Synonyms	11 ANCA-11 ANCA11 Aftobetin Compound 11
Status
Molecule Category	Free-form
UNII	9GY611K4TC
EPA CompTox	DTXSID10153056

Synonyms

ANCA-11

ANCA11

Aftobetin

Compound 11

Status

Molecule Category

Free-form

UNII

9GY611K4TC

EPA CompTox

DTXSID10153056


InChI Key	NRZNTGUFHSJBTD-HKOYGPOVSA-N
Smiles	COCCOCCOCCOC(=O)/C(C#N)=C/c1ccc2cc(N3CCCCC3)ccc2c1
InChI	InChI=1S/C26H32N2O5/c1-30-11-12-31-13-14-32-15-16-33-26(29)24(20-27)18-21-5-6-23-19-25(8-7-22(23)17-21)28-9-3-2-4-10-28/h5-8,17-19H,2-4,9-16H2,1H3/b24-18+

InChI Key

NRZNTGUFHSJBTD-HKOYGPOVSA-N

Smiles

COCCOCCOCCOC(=O)/C(C#N)=C/c1ccc2cc(N3CCCCC3)ccc2c1

InChI

InChI=1S/C26H32N2O5/c1-30-11-12-31-13-14-32-15-16-33-26(29)24(20-27)18-21-5-6-23-19-25(8-7-22(23)17-21)28-9-3-2-4-10-28/h5-8,17-19H,2-4,9-16H2,1H3/b24-18+

Property Name	Value
Molecular Formula	C26H32N2O5
Molecular Weight	452.55
AlogP	3.96
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	12.0
Polar Surface Area	81.02
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C26H32N2O5

Molecular Weight

452.55

AlogP

3.96

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

12.0

Polar Surface Area

81.02

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	1208971-05-4
ChEMBL	CHEMBL2364601
FDA SRS	9GY611K4TC
PubChem	53246563
SureChEMBL	SCHEMBL2034421
ZINC	ZINC000095598446

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 27^th July 2026

AFTOBETIN

Structure

Physicochemical Descriptors

Cross References