EcoDrugPlus


Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	PVQJXFXBZVQTGR-UHFFFAOYSA-N
Smiles	[O-]c1on[n+](c1CN2CCN(CC2)C3=Nc4ccccc4Sc5ccccc35)c6ccc(Cc7ccc(cc7)[n+]8noc([O-])c8CN9CCN(CC9)C%10=Nc%11ccccc%11Sc%12ccccc%10%12)cc6
InChI	InChI=1S/C53H46N10O4S2/c64-52-44(34-58-25-29-60(30-26-58)50-40-9-1-5-13-46(40)68-48-15-7-3-11-42(48)54-50)62(56-66-52)38-21-17-36(18-22-38)33-37-19-23-39(24-20-37)63-45(53(65)67-57-63)35-59-27-31-61(32-28-59)51-41-10-2-6-14-47(41)69-49-16-8-4-12-43(49)55-51/h1-24H,25-35H2

InChI Key

PVQJXFXBZVQTGR-UHFFFAOYSA-N

Smiles

[O-]c1on[n+](c1CN2CCN(CC2)C3=Nc4ccccc4Sc5ccccc35)c6ccc(Cc7ccc(cc7)[n+]8noc([O-])c8CN9CCN(CC9)C%10=Nc%11ccccc%11Sc%12ccccc%10%12)cc6

InChI

InChI=1S/C53H46N10O4S2/c64-52-44(34-58-25-29-60(30-26-58)50-40-9-1-5-13-46(40)68-48-15-7-3-11-42(48)54-50)62(56-66-52)38-21-17-36(18-22-38)33-37-19-23-39(24-20-37)63-45(53(65)67-57-63)35-59-27-31-61(32-28-59)51-41-10-2-6-14-47(41)69-49-16-8-4-12-43(49)55-51/h1-24H,25-35H2

Property Name	Value
Molecular Formula	C53H46N10O4S2
Molecular Weight	951.13
AlogP	9.33
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	10.0
Polar Surface Area	194.22
Molecular species	ACID
Aromatic Rings	8.0
Heavy Atoms	69.0

Property Name

Value

Molecular Formula

C53H46N10O4S2

Molecular Weight

951.13

AlogP

9.33

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

10.0

Polar Surface Area

194.22

Molecular species

ACID

Aromatic Rings

8.0

Heavy Atoms

69.0

Resources	Reference
ChEMBL	CHEMBL2282178
PubChem	76312685

Resources

Reference

ChEMBL

CHEMBL2282178

PubChem

76312685

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, 23^rd March 2026

3,3'-(METHYLENEDI-1,4-PHENYLENE)BIS(4-{[4-(DIBENZO[B,F][1,4]THIAZEPIN-11-YL)PIPE RAZIN-1-YL]METHYL}SYDNONE)

Structure

Physicochemical Descriptors

Cross References