EcoDrugPlus


Synonyms	ATI-2042 Budiodarone
Status
Molecule Category	Free-form
UNII	F5Y53150C8

Synonyms

ATI-2042

Budiodarone

Status

Molecule Category

Free-form

UNII

F5Y53150C8


InChI Key	ZXOSVKYCXLTVGS-KRWDZBQOSA-N
Smiles	CC[C@H](C)OC(=O)Cc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
InChI	InChI=1S/C27H31I2NO5/c1-5-17(4)34-24(31)16-23-25(19-10-8-9-11-22(19)35-23)26(32)18-14-20(28)27(21(29)15-18)33-13-12-30(6-2)7-3/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3/t17-/m0/s1

InChI Key

ZXOSVKYCXLTVGS-KRWDZBQOSA-N

Smiles

CC[C@H](C)OC(=O)Cc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1

InChI

InChI=1S/C27H31I2NO5/c1-5-17(4)34-24(31)16-23-25(19-10-8-9-11-22(19)35-23)26(32)18-14-20(28)27(21(29)15-18)33-13-12-30(6-2)7-3/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3/t17-/m0/s1

Property Name	Value
Molecular Formula	C27H31I2NO5
Molecular Weight	703.35
AlogP	6.48
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	12.0
Polar Surface Area	68.98
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C27H31I2NO5

Molecular Weight

703.35

AlogP

6.48

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

12.0

Polar Surface Area

68.98

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

35.0

Resources	Reference
ChEMBL	CHEMBL2105631
DrugBank	DB05519
FDA SRS	F5Y53150C8
PubChem	9833332
SureChEMBL	SCHEMBL1946426

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

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

BUDIODARONE

Structure

Physicochemical Descriptors

Cross References