EcoDrugPlus


Synonyms	Epelsiban besylate GSK-557296B GSK557296B
Status
Molecule Category	Salt-form
UNII	H629P9T4UN

Synonyms

Epelsiban besylate

GSK-557296B

GSK557296B

Status

Molecule Category

Salt-form

UNII

H629P9T4UN


InChI Key	BEWUOCYETMDWGE-FKDQZALLSA-N
Smiles	CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C.O=S(=O)(O)c1ccccc1
InChI	InChI=1S/C30H38N4O4.C6H6O3S/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33;7-10(8,9)6-4-2-1-3-5-6/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35);1-5H,(H,7,8,9)/t18-,25+,26+,27+;/m0./s1

InChI Key

BEWUOCYETMDWGE-FKDQZALLSA-N

Smiles

CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C.O=S(=O)(O)c1ccccc1

InChI

InChI=1S/C30H38N4O4.C6H6O3S/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33;7-10(8,9)6-4-2-1-3-5-6/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35);1-5H,(H,7,8,9)/t18-,25+,26+,27+;/m0./s1

Property Name	Value
Molecular Formula	C36H44N4O7S
Molecular Weight	676.84
AlogP	2.76
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	91.84
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C36H44N4O7S

Molecular Weight

676.84

AlogP

2.76

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

91.84

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

38.0

Resources	Reference
ChEMBL	CHEMBL2105736
FDA SRS	H629P9T4UN
PubChem	51352566
SureChEMBL	SCHEMBL1598655

Resources

Reference

ChEMBL

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

EPELSIBAN BESYLATE

Structure

Physicochemical Descriptors

Cross References