EcoDrugPlus


Synonyms	Arimoclomol BRX-220 FREE BASE
Status
Molecule Category	UNKNOWN
UNII	EUT3557RT5
EPA CompTox	DTXSID5057701

Synonyms

Arimoclomol

BRX-220 FREE BASE

Status

Molecule Category

UNKNOWN

UNII

EUT3557RT5

EPA CompTox

DTXSID5057701


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


InChI Key	SGEIEGAXKLMUIZ-XUVDNFPMSA-N
Smiles	[O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1
InChI	InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/b16-14-/t13-/m1/s1

InChI Key

SGEIEGAXKLMUIZ-XUVDNFPMSA-N

Smiles

[O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1

InChI

InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/b16-14-/t13-/m1/s1

Property Name	Value
Molecular Formula	C14H20ClN3O3
Molecular Weight	313.79
AlogP	1.08
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	72.0
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H20ClN3O3

Molecular Weight

313.79

AlogP

1.08

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

72.0

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

21.0

Resources	Reference
ChEMBL	CHEMBL2107726
FDA SRS	EUT3557RT5
Guide to Pharmacology	8271
PubChem	208924
SureChEMBL	SCHEMBL2324741

Resources

Reference

ChEMBL

CHEMBL2107726

FDA SRS

EUT3557RT5

Guide to Pharmacology

8271

PubChem

208924

SureChEMBL

SCHEMBL2324741


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).

ARIMOCLOMOL

Structure

Physicochemical Descriptors

Cross References