EcoDrugPlus


Synonyms	Elsulfavirine R-1206
Status
Molecule Category	Free-form
UNII	ZC4CGO0RUG

Synonyms

Elsulfavirine

R-1206

Status

Molecule Category

Free-form

UNII

ZC4CGO0RUG


InChI Key	ULTDEARCBRNRGR-UHFFFAOYSA-N
Smiles	CCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1
InChI	InChI=1S/C24H17BrCl2FN3O5S/c1-2-21(32)31-37(34,35)17-4-6-20(19(27)11-17)30-22(33)9-14-3-5-18(25)24(23(14)28)36-16-8-13(12-29)7-15(26)10-16/h3-8,10-11H,2,9H2,1H3,(H,30,33)(H,31,32)

InChI Key

ULTDEARCBRNRGR-UHFFFAOYSA-N

Smiles

CCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1

InChI

InChI=1S/C24H17BrCl2FN3O5S/c1-2-21(32)31-37(34,35)17-4-6-20(19(27)11-17)30-22(33)9-14-3-5-18(25)24(23(14)28)36-16-8-13(12-29)7-15(26)10-16/h3-8,10-11H,2,9H2,1H3,(H,30,33)(H,31,32)

Property Name	Value
Molecular Formula	C24H17BrCl2FN3O5S
Molecular Weight	629.29
AlogP	5.96
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	125.36
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C24H17BrCl2FN3O5S

Molecular Weight

629.29

AlogP

5.96

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

125.36

Molecular species

ACID

Aromatic Rings

3.0

Heavy Atoms

37.0

Resources	Reference
ChEMBL	CHEMBL4301163
DrugBank	DB14929
FDA SRS	ZC4CGO0RUG
PubChem	11527519
SureChEMBL	SCHEMBL1341521

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

ELSULFAVIRINE

Structure

Physicochemical Descriptors

Cross References