EcoDrugPlus


Synonyms	Psi-697
Status
Molecule Category	Free-form
UNII	LH1XC916ME

Synonyms

Psi-697

Status

Molecule Category

Free-form

UNII

LH1XC916ME


InChI Key	DIEPFYNZGUUVHD-UHFFFAOYSA-N
Smiles	O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c3c(ccc12)CCCC3
InChI	InChI=1S/C21H18ClNO3/c22-14-8-5-12(6-9-14)11-17-20(24)18(21(25)26)16-10-7-13-3-1-2-4-15(13)19(16)23-17/h5-10,24H,1-4,11H2,(H,25,26)

InChI Key

DIEPFYNZGUUVHD-UHFFFAOYSA-N

Smiles

O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c3c(ccc12)CCCC3

InChI

InChI=1S/C21H18ClNO3/c22-14-8-5-12(6-9-14)11-17-20(24)18(21(25)26)16-10-7-13-3-1-2-4-15(13)19(16)23-17/h5-10,24H,1-4,11H2,(H,25,26)

Property Name	Value
Molecular Formula	C21H18ClNO3
Molecular Weight	367.83
AlogP	4.76
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	70.42
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H18ClNO3

Molecular Weight

367.83

AlogP

4.76

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

70.42

Molecular species

ACID

Aromatic Rings

3.0

Heavy Atoms

26.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Mus musculus	-	-	-	-	49-56
Rattus norvegicus	-	-	-	-	40

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Mus musculus

49-56

Rattus norvegicus

Resources	Reference
ChEMBL	CHEMBL219046
DrugBank	DB12211
FDA SRS	LH1XC916ME
PubChem	12004316
SureChEMBL	SCHEMBL43527
ZINC	ZINC000028603970

Resources

Reference

ChEMBL

DrugBank

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

PSI-697

Structure

Physicochemical Descriptors

Pharmacology

Cross References