EcoDrugPlus


Synonyms	L-778,123
Status
Molecule Category	Free-form
UNII	2A2059P49U
EPA CompTox	DTXSID60180034


InChI Key	JNUGFGAVPBYSHF-UHFFFAOYSA-N
Smiles	N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1
InChI	InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2

Property Name	Value
Molecular Formula	C22H20ClN5O
Molecular Weight	405.89
AlogP	3.31
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	65.16
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	29.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Transferase	92	2-99	-	-	98

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	92-92	2-98	-	-	-
Human immunodeficiency virus 1	170	-	-	-	-
Rattus norvegicus	-	40-100	-	-	-

Resources	Reference
CAS NUMBER	253863-00-2
ChEMBL	CHEMBL279433
DrugBank	DB07227
FDA SRS	2A2059P49U
PDB	778
PubChem	216453
SureChEMBL	SCHEMBL1683541
ZINC	ZINC000053070632
CAS NUMBER	253863-00-2
ChEMBL	CHEMBL4297396
FDA SRS	2A2059P49U
PubChem	216453
SureChEMBL	SCHEMBL7195543

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

L-778123

Structure

Physicochemical Descriptors

Pharmacology

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