EcoDrugPlus


Synonyms	ARM210 Arm-210 Rycal dmd S-48168 S48168
Status
Molecule Category	UNKNOWN
UNII	1033GN605L

Synonyms

ARM210

Arm-210

Rycal dmd

S-48168

S48168

Status

Molecule Category

UNKNOWN

UNII

1033GN605L


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


InChI Key	JIGDAUOKKYKRKO-UHFFFAOYSA-N
Smiles	COc1ccc2c(c1)CN(Cc1ccc(C(=O)O)cc1)CCS2
InChI	InChI=1S/C18H19NO3S/c1-22-16-6-7-17-15(10-16)12-19(8-9-23-17)11-13-2-4-14(5-3-13)18(20)21/h2-7,10H,8-9,11-12H2,1H3,(H,20,21)

InChI Key

JIGDAUOKKYKRKO-UHFFFAOYSA-N

Smiles

COc1ccc2c(c1)CN(Cc1ccc(C(=O)O)cc1)CCS2

InChI

InChI=1S/C18H19NO3S/c1-22-16-6-7-17-15(10-16)12-19(8-9-23-17)11-13-2-4-14(5-3-13)18(20)21/h2-7,10H,8-9,11-12H2,1H3,(H,20,21)

Property Name	Value
Molecular Formula	C18H19NO3S
Molecular Weight	329.42
AlogP	3.5
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	49.77
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H19NO3S

Molecular Weight

329.42

AlogP

3.5

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

49.77

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

23.0

Resources	Reference
ChEMBL	CHEMBL4594418
FDA SRS	1033GN605L
PubChem	71761628
SureChEMBL	SCHEMBL15326996

Resources

Reference

ChEMBL

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).

ARM-210

Structure

Physicochemical Descriptors

Cross References