EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80679576

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80679576


InChI Key	UNMVKSILGFGKIZ-UHFFFAOYSA-N
Smiles	CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(Br)cc23)c1F
InChI	InChI=1S/C24H16BrCl2F2N3O4S/c1-2-8-37(35,36)31-18-7-6-17(28)20(21(18)29)22(33)14-11-32(23-13(14)9-12(25)10-30-23)24(34)19-15(26)4-3-5-16(19)27/h3-7,9-11,31H,2,8H2,1H3

InChI Key

UNMVKSILGFGKIZ-UHFFFAOYSA-N

Smiles

CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(Br)cc23)c1F

InChI

InChI=1S/C24H16BrCl2F2N3O4S/c1-2-8-37(35,36)31-18-7-6-17(28)20(21(18)29)22(33)14-11-32(23-13(14)9-12(25)10-30-23)24(34)19-15(26)4-3-5-16(19)27/h3-7,9-11,31H,2,8H2,1H3

Property Name	Value
Molecular Formula	C24H16Br1Cl2F2N3O4S1
Molecular Weight	628.94
AlogP	6.46
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	98.13
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C24H16Br1Cl2F2N3O4S1

Molecular Weight

628.94

AlogP

6.46

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

98.13

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	1262985-24-9
NORMAN SUSDAT
PubChem	51001025
ChemSpider	28537468.0

Resources

Reference

CAS NUMBER

1262985-24-9

NORMAN SUSDAT

PubChem

51001025

ChemSpider

28537468.0

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

N-{3-[5-BROMO-1-(2,6-DICHLOROBENZOYL)-1H-PYRROLO[2,3-B]PYRIDINE-3-CARBONYL]-2,4-DIFLUOROPHENYL}PROPANE-1-SULFONAMIDE

Structure

Physicochemical Descriptors

Cross References