EcoDrugPlus


Synonyms	SQ-4004
Molecule Category	Free-form
UNII	X0FPD89RI4
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 ...

Synonyms

SQ-4004

Molecule Category

Free-form

UNII

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	IWQJEAWVHIBCDP-UHFFFAOYSA-N
Smiles	OC(=O)C1=CN(C2CC2)c3cc(ccc3C1=O)N4CCNCC4
InChI	InChI=1S/C17H19N3O3/c21-16-13-4-3-12(19-7-5-18-6-8-19)9-15(13)20(11-1-2-11)10-14(16)17(22)23/h3-4,9-11,18H,1-2,5-8H2,(H,22,23)

InChI Key

IWQJEAWVHIBCDP-UHFFFAOYSA-N

Smiles

OC(=O)C1=CN(C2CC2)c3cc(ccc3C1=O)N4CCNCC4

InChI

InChI=1S/C17H19N3O3/c21-16-13-4-3-12(19-7-5-18-6-8-19)9-15(13)20(11-1-2-11)10-14(16)17(22)23/h3-4,9-11,18H,1-2,5-8H2,(H,22,23)

Property Name	Value
Molecular Formula	C17H19N3O3
Molecular Weight	313.35
AlogP	-1.48
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	72.88
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H19N3O3

Molecular Weight

313.35

AlogP

-1.48

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

72.88

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	93107-11-0
ChEMBL	CHEMBL228398
FDA SRS	X0FPD89RI4
PubChem	483178
SureChEMBL	SCHEMBL5546381
ZINC	ZINC03617733

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-CYCLOPROPYL-4-OXO-7-(PIPERAZIN-1-YL)-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References