JNJ-39393406


Synonyms	Jnj-39393406
Status
Molecule Category	UNKNOWN
UNII	T930SOU82P


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

Structure


InChI Key	IURMHZBQEYNQOH-UHFFFAOYSA-N
Smiles	CN(C)C(=O)CCn1nc(Nc2ccc3c(c2)OC(F)(F)O3)nc1-c1ccncc1
InChI	InChI=1S/C19H18F2N6O3/c1-26(2)16(28)7-10-27-17(12-5-8-22-9-6-12)24-18(25-27)23-13-3-4-14-15(11-13)30-19(20,21)29-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,23,25)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H18F2N6O3
Molecular Weight	416.39
AlogP	2.88
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	94.4
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	30.0

Bioactivity

Mechanism of Action	Action	Reference
Neuronal acetylcholine receptor protein alpha-7 subunit positive allosteric modulator	POSITIVE ALLOSTERIC MODULATOR	PubMed PubMed


Protein: Neuronal acetylcholine receptor protein alpha-7 subunit Description: Neuronal acetylcholine receptor subunit alpha-7 Organism : Homo sapiens P36544 ENSG00000175344

Cross References

Resources	Reference
ChEMBL	CHEMBL3545291
DrugBank	DB11867
FDA SRS	T930SOU82P
PubChem	16755766
SureChEMBL	SCHEMBL827762
ZINC	ZINC000114666003

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).