EcoDrugPlus


Molecule Category	Salt-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

Salt-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	IDMVFZAMIZCVRE-UHFFFAOYSA-N
Smiles	O.NNc1nc(Nc2ccc(cc2)[N+](=O)[O-])nc(n1)N3CCN(CC3)C(=S)Nc4ccnc5cc(Cl)ccc45
InChI	InChI=1S/C23H22ClN11O2S.H2O/c24-14-1-6-17-18(7-8-26-19(17)13-14)28-23(38)34-11-9-33(10-12-34)22-30-20(29-21(31-22)32-25)27-15-2-4-16(5-3-15)35(36)37;/h1-8,13H,9-12,25H2,(H,26,28,38)(H2,27,29,30,31,32);1H2

InChI Key

IDMVFZAMIZCVRE-UHFFFAOYSA-N

Smiles

O.NNc1nc(Nc2ccc(cc2)[N+](=O)[O-])nc(n1)N3CCN(CC3)C(=S)Nc4ccnc5cc(Cl)ccc45

InChI

InChI=1S/C23H22ClN11O2S.H2O/c24-14-1-6-17-18(7-8-26-19(17)13-14)28-23(38)34-11-9-33(10-12-34)22-30-20(29-21(31-22)32-25)27-15-2-4-16(5-3-15)35(36)37;/h1-8,13H,9-12,25H2,(H,26,28,38)(H2,27,29,30,31,32);1H2

Property Name	Value
Molecular Formula	C23H24ClN11O3S
Molecular Weight	570.03
AlogP	5.93
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	198.06
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C23H24ClN11O3S

Molecular Weight

570.03

AlogP

5.93

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

198.06

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

38.0

Resources	Reference
ChEMBL	CHEMBL2296859
PubChem	76309502

Resources

Reference

ChEMBL

CHEMBL2296859

PubChem

76309502

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...

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Last update: Monday, 3 November 2025

N-(7-CHLOROQUINOLIN-4-YL)-4-(4-HYDRAZINYL-6-((4-NITROPHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)PIPERAZINE-1-CARBOTHIOAMIDE HYDRATE

Structure

Physicochemical Descriptors

Cross References