EcoDrugPlus


Synonyms	A-200-0700 A200-0700 Mirogabalin
Status
Molecule Category	UNKNOWN
ATC	N02BG11
UNII	S7LK2KDM5U

Synonyms

A-200-0700

A200-0700

Mirogabalin

Status

Molecule Category

UNKNOWN

ATC

N02BG11

UNII

S7LK2KDM5U


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


InChI Key	FTBQORVNHOIASH-CKYFFXLPSA-N
Smiles	CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O
InChI	InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1

InChI Key

FTBQORVNHOIASH-CKYFFXLPSA-N

Smiles

CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O

InChI

InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1

Property Name	Value
Molecular Formula	C12H19NO2
Molecular Weight	209.29
AlogP	1.78
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	63.32
Molecular species	ZWITTERION
Aromatic Rings	0.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H19NO2

Molecular Weight

209.29

AlogP

1.78

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

63.32

Molecular species

ZWITTERION

Aromatic Rings

0.0

Heavy Atoms

15.0

Resources	Reference
ChEMBL	CHEMBL3545125
DrugBank	DB11825
FDA SRS	S7LK2KDM5U
Guide to Pharmacology	8303
PubChem	59509752
SureChEMBL	SCHEMBL1816421
ZINC	ZINC000113907790

Resources

Reference

ChEMBL

CHEMBL3545125

DrugBank

DB11825

FDA SRS

S7LK2KDM5U

Guide to Pharmacology

PubChem

SureChEMBL

ZINC


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).

MIROGABALIN

Structure

Physicochemical Descriptors

Cross References