EcoDrugPlus


Synonyms	Omzotirome TRC150094 Trc-150094 Trc150094
Status
Molecule Category	UNKNOWN
UNII	B93608MTGW
EPA CompTox	DTXSID70148862

Synonyms

Omzotirome

TRC150094

Trc-150094

Trc150094

Status

Molecule Category

UNKNOWN

UNII

B93608MTGW

EPA CompTox

DTXSID70148862


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


InChI Key	OFUOCIUIWKDKPA-UHFFFAOYSA-N
Smiles	Cc1cc(Cc2c(C)nn(CCC(=O)O)c2C)c2c(c1O)CCC2
InChI	InChI=1S/C19H24N2O3/c1-11-9-14(15-5-4-6-16(15)19(11)24)10-17-12(2)20-21(13(17)3)8-7-18(22)23/h9,24H,4-8,10H2,1-3H3,(H,22,23)

InChI Key

OFUOCIUIWKDKPA-UHFFFAOYSA-N

Smiles

Cc1cc(Cc2c(C)nn(CCC(=O)O)c2C)c2c(c1O)CCC2

InChI

InChI=1S/C19H24N2O3/c1-11-9-14(15-5-4-6-16(15)19(11)24)10-17-12(2)20-21(13(17)3)8-7-18(22)23/h9,24H,4-8,10H2,1-3H3,(H,22,23)

Property Name	Value
Molecular Formula	C19H24N2O3
Molecular Weight	328.41
AlogP	3.07
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	75.35
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H24N2O3

Molecular Weight

328.41

AlogP

3.07

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

75.35

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

24.0

Resources	Reference
ChEMBL	CHEMBL4297445
DrugBank	DB16046
FDA SRS	B93608MTGW
PubChem	25125529
SureChEMBL	SCHEMBL835603
ZINC	ZINC000068247259

Resources

Reference

ChEMBL

DrugBank

FDA SRS

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).

TRC-150094

Structure

Physicochemical Descriptors

Cross References