EcoDrugPlus


Synonyms	Vch-759
Status
Molecule Category	Mixture
UNII	6T2TK8JR3Z

Synonyms

Vch-759

Status

Molecule Category

Mixture

UNII

6T2TK8JR3Z


InChI Key	CKVYPTIWERNFSU-UHFFFAOYSA-N
Smiles	CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CCC(O)CC2)CC1
InChI	InChI=1S/C25H31NO4S/c1-16-7-9-18(10-8-16)24(28)26(19-11-13-20(27)14-12-19)21-15-22(31-23(21)25(29)30)17-5-3-2-4-6-17/h2-6,15-16,18-20,27H,7-14H2,1H3,(H,29,30)

InChI Key

CKVYPTIWERNFSU-UHFFFAOYSA-N

Smiles

CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CCC(O)CC2)CC1

InChI

InChI=1S/C25H31NO4S/c1-16-7-9-18(10-8-16)24(28)26(19-11-13-20(27)14-12-19)21-15-22(31-23(21)25(29)30)17-5-3-2-4-6-17/h2-6,15-16,18-20,27H,7-14H2,1H3,(H,29,30)

Property Name	Value
Molecular Formula	C25H30NNaO4S
Molecular Weight	463.58
AlogP	5.58
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	77.84
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C25H30NNaO4S

Molecular Weight

463.58

AlogP

5.58

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

77.84

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

31.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Transferase	-	140	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Transferase

140

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Hepatitis C virus subtype 1a	-	140	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Hepatitis C virus subtype 1a

140

Resources	Reference
CAS NUMBER	2650464-92-7
ChEMBL	CHEMBL1673159
FDA SRS	6T2TK8JR3Z
CAS NUMBER	2650464-92-7
ChEMBL	CHEMBL1741078
FDA SRS	6T2TK8JR3Z
SureChEMBL	SCHEMBL101720
ZINC	ZINC000038907948

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

CAS NUMBER

ChEMBL

FDA SRS

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

VCH-759

Structure

Physicochemical Descriptors

Pharmacology

Cross References