EcoDrugPlus


Synonyms	Masupirdine SUVN-502 Suvn-502
Status
Molecule Category	UNKNOWN
UNII	8XZ281AO3G

Synonyms

Masupirdine

SUVN-502

Suvn-502

Status

Molecule Category

UNKNOWN

UNII

8XZ281AO3G


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


InChI Key	GWCYPEHWIZXYFZ-UHFFFAOYSA-N
Smiles	COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br
InChI	InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3

InChI Key

GWCYPEHWIZXYFZ-UHFFFAOYSA-N

Smiles

COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br

InChI

InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3

Property Name	Value
Molecular Formula	C21H24BrN3O3S
Molecular Weight	478.41
AlogP	3.4
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	54.78
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C21H24BrN3O3S

Molecular Weight

478.41

AlogP

3.4

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

5.0

Polar Surface Area

54.78

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

29.0

Resources	Reference
ChEMBL	CHEMBL4117187
DrugBank	DB06140
FDA SRS	8XZ281AO3G
PubChem	10073773
SureChEMBL	SCHEMBL946320

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL


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).

MASUPIRDINE

Structure

Physicochemical Descriptors

Cross References