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	LKFUOPORLOUZJT-FQEVSTJZSA-N
Smiles	OC(=O)[C@@H]1CCCN1CCC(=O)N2c3ccccc3C=Cc4ccccc24
InChI	InChI=1S/C22H22N2O3/c25-21(13-15-23-14-5-10-20(23)22(26)27)24-18-8-3-1-6-16(18)11-12-17-7-2-4-9-19(17)24/h1-4,6-9,11-12,20H,5,10,13-15H2,(H,26,27)/t20-/m0/s1

InChI Key

LKFUOPORLOUZJT-FQEVSTJZSA-N

Smiles

OC(=O)[C@@H]1CCCN1CCC(=O)N2c3ccccc3C=Cc4ccccc24

InChI

InChI=1S/C22H22N2O3/c25-21(13-15-23-14-5-10-20(23)22(26)27)24-18-8-3-1-6-16(18)11-12-17-7-2-4-9-19(17)24/h1-4,6-9,11-12,20H,5,10,13-15H2,(H,26,27)/t20-/m0/s1

Property Name	Value
Molecular Formula	C22H22N2O3
Molecular Weight	362.42
AlogP	0.19
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	60.85
Molecular species	ZWITTERION
Aromatic Rings	2.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H22N2O3

Molecular Weight

362.42

AlogP

0.19

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

60.85

Molecular species

ZWITTERION

Aromatic Rings

2.0

Heavy Atoms

27.0

Resources	Reference
ChEMBL	CHEMBL2234126
PubChem	76326010

Resources

Reference

ChEMBL

CHEMBL2234126

PubChem

76326010

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

(S)-1-(3-(5H-DIBENZ[B,F]AZEPINE-5-YL)-3-OXOPROPYL)PYRROLIDINE-2-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References