CRS-3123


Synonyms	CRS3123 Crs-3123 Crs3123 REP-3123 REP3123
Status
Molecule Category	UNKNOWN
UNII	2P987FW4E8


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	NNTYBKTXMKBRFA-CQSZACIVSA-N
Smiles	O=c1cc(NCCCN[C@@H]2CCOc3c(Br)cc(Br)cc32)[nH]c2ccsc12
InChI	InChI=1S/C19H19Br2N3O2S/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25)/t14-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H19Br2N3O2S
Molecular Weight	513.26
AlogP	5.03
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	66.15
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	27.0

Bioactivity

Mechanism of Action	Action	Reference
Methionine--tRNA ligase inhibitor	INHIBITOR	PubMed

Cross References

Resources	Reference
ChEMBL	CHEMBL4297370
DrugBank	DB12262
FDA SRS	2P987FW4E8
Guide to Pharmacology	10991
PDB	U81
PubChem	16744283
SureChEMBL	SCHEMBL571285
ZINC	ZINC000043173277

CONTENTS


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).