DIANICLINE


Synonyms	Dianicline SSR-591813 SSR591813
Status
Molecule Category	UNKNOWN
UNII	Y0SNM34C6O


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

Structure


InChI Key	SUPRUPHAEXPGPF-QWHCGFSZSA-N
Smiles	c1cnc2c(c1)O[C@H]1CCN3CC[C@@]1(C2)C3
InChI	InChI=1S/C13H16N2O/c1-2-11-10(14-5-1)8-13-4-7-15(9-13)6-3-12(13)16-11/h1-2,5,12H,3-4,6-9H2/t12-,13+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H16N2O
Molecular Weight	216.28
AlogP	1.48
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	25.36
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	16.0

Bioactivity

Mechanism of Action	Action	Reference
Neuronal acetylcholine receptor; alpha4/beta2 partial agonist	PARTIAL AGONIST	PubMed


Protein: Neuronal acetylcholine receptor; alpha4/beta2 Description: Neuronal acetylcholine receptor subunit beta-2 Organism : Homo sapiens P17787 ENSG00000160716











Protein: Neuronal acetylcholine receptor; alpha4/beta2 Description: Neuronal acetylcholine receptor subunit alpha-4 Organism : Homo sapiens P43681 ENSG00000101204

Cross References

Resources	Reference
ChEMBL	CHEMBL187927
DrugBank	DB12125
FDA SRS	Y0SNM34C6O
PubChem	10176764
SureChEMBL	SCHEMBL2354672
ZINC	ZINC000003966685

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).