EcoDrugPlus


Synonyms	NSC-158555 Tinoridine Tinoridine hydrochloride Y 3642 Y-3642
Status
Molecule Category	UNKNOWN
UNII	C9Z9ICZ7YR
EPA CompTox	DTXSID9023677

Synonyms

NSC-158555

Tinoridine

Tinoridine hydrochloride

Y 3642

Y-3642

Status

Molecule Category

UNKNOWN

UNII

C9Z9ICZ7YR

EPA CompTox

DTXSID9023677


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


InChI Key	PFENFDGYVLAFBR-UHFFFAOYSA-N
Smiles	CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2
InChI	InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3

InChI Key

PFENFDGYVLAFBR-UHFFFAOYSA-N

Smiles

CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2

InChI

InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3

Property Name	Value
Molecular Formula	C17H20N2O2S
Molecular Weight	316.43
AlogP	3.07
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	55.56
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H20N2O2S

Molecular Weight

316.43

AlogP

3.07

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

55.56

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

22.0

Resources	Reference
ChEBI	135353
ChEMBL	CHEMBL592943
DrugBank	DB13001
DrugCentral	2672
FDA SRS	C9Z9ICZ7YR
PubChem	5480
SureChEMBL	SCHEMBL24761
ZINC	ZINC000019313075

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

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).

TINORIDINE

Structure

Physicochemical Descriptors

Cross References