REZATOMIDINE


Synonyms	AGN-203818 Agn 203818 Agn 203818 free base Rezatomidine
Status
Molecule Category	UNKNOWN
UNII	W5LMZ0RC8I
EPA CompTox	DTXSID00233811


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

Structure


InChI Key	WQXVKEDUCPMRRI-JTQLQIEISA-N
Smiles	Cc1cccc([C@H](C)c2c[nH]c(=S)[nH]2)c1C
InChI	InChI=1S/C13H16N2S/c1-8-5-4-6-11(9(8)2)10(3)12-7-14-13(16)15-12/h4-7,10H,1-3H3,(H2,14,15,16)/t10-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H16N2S
Molecular Weight	232.35
AlogP	3.84
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	31.58
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	16.0

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL2107366
DrugBank	DB12143
FDA SRS	W5LMZ0RC8I
PubChem	11287722
SureChEMBL	SCHEMBL676215

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).