EcoDrugPlus


Synonyms	ST101 St-101 St101 ZSET-1446
Status
Molecule Category	UNKNOWN
UNII	7TTT61784C

Synonyms

ST101

St-101

St101

ZSET-1446

Status

Molecule Category

UNKNOWN

UNII

7TTT61784C


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


InChI Key	QZWYXEBIQWJXAR-UHFFFAOYSA-N
Smiles	O=C1N=C2C=CC=CN2C12Cc1ccccc1C2
InChI	InChI=1S/C15H12N2O/c18-14-15(17-8-4-3-7-13(17)16-14)9-11-5-1-2-6-12(11)10-15/h1-8H,9-10H2

InChI Key

QZWYXEBIQWJXAR-UHFFFAOYSA-N

Smiles

O=C1N=C2C=CC=CN2C12Cc1ccccc1C2

InChI

InChI=1S/C15H12N2O/c18-14-15(17-8-4-3-7-13(17)16-14)9-11-5-1-2-6-12(11)10-15/h1-8H,9-10H2

Property Name	Value
Molecular Formula	C15H12N2O
Molecular Weight	236.27
AlogP	1.85
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	32.67
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H12N2O

Molecular Weight

236.27

AlogP

1.85

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

0.0

Polar Surface Area

32.67

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

18.0

Resources	Reference
ChEMBL	CHEMBL4297437
DrugBank	DB12621
FDA SRS	7TTT61784C
PubChem	10220323
SureChEMBL	SCHEMBL543559
ZINC	ZINC000001491487

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).

ST-101

Structure

Physicochemical Descriptors

Cross References