EcoDrugPlus


Synonyms	BLI 489 Bli-489
Status
Molecule Category	Mixture
UNII	R56JYB8P8Z

Synonyms

BLI 489

Bli-489

Status

Molecule Category

Mixture

UNII

R56JYB8P8Z


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


InChI Key	DMEYZPJEFHGESJ-CPWLGJMPSA-N
Smiles	O=C(O)C1=CS[C@@H]2/C(=C\c3cn4c(n3)COCC4)C(=O)N12
InChI	InChI=1S/C13H11N3O4S/c17-11-8(12-16(11)9(6-21-12)13(18)19)3-7-4-15-1-2-20-5-10(15)14-7/h3-4,6,12H,1-2,5H2,(H,18,19)/b8-3-/t12-/m1/s1

InChI Key

DMEYZPJEFHGESJ-CPWLGJMPSA-N

Smiles

O=C(O)C1=CS[C@@H]2/C(=C\c3cn4c(n3)COCC4)C(=O)N12

InChI

InChI=1S/C13H11N3O4S/c17-11-8(12-16(11)9(6-21-12)13(18)19)3-7-4-15-1-2-20-5-10(15)14-7/h3-4,6,12H,1-2,5H2,(H,18,19)/b8-3-/t12-/m1/s1

Property Name	Value
Molecular Formula	C13H11N3O4S
Molecular Weight	305.31
AlogP	0.64
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	84.66
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H11N3O4S

Molecular Weight

305.31

AlogP

0.64

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

84.66

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

21.0

Resources	Reference
ChEMBL	CHEMBL4297265
FDA SRS	R56JYB8P8Z
PubChem	23697683
ChEMBL	CHEMBL4302412
FDA SRS	156B510BCG
Guide to Pharmacology	10995
PubChem	23697683
SureChEMBL	SCHEMBL3549034

Resources

Reference

ChEMBL

FDA SRS

PubChem

ChEMBL

FDA SRS

Guide to Pharmacology

10995

PubChem

23697683

SureChEMBL

SCHEMBL3549034


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).

BLI-489

Structure

Physicochemical Descriptors

Cross References