EcoDrugPlus


Synonyms	LY2300559 Ly-2300559 Ly2300559
Status
Molecule Category	UNKNOWN
UNII	Z572ZBT8XL

Synonyms

LY2300559

Ly-2300559

Ly2300559

Status

Molecule Category

UNKNOWN

UNII

Z572ZBT8XL


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


InChI Key	DWQVYDLTPMGYNE-DEOSSOPVSA-N
Smiles	CCCc1c(OCc2ccc([C@H](O)c3cccc(C(=O)O)c3)cc2)ccc(C(C)=O)c1O
InChI	InChI=1S/C26H26O6/c1-3-5-22-23(13-12-21(16(2)27)25(22)29)32-15-17-8-10-18(11-9-17)24(28)19-6-4-7-20(14-19)26(30)31/h4,6-14,24,28-29H,3,5,15H2,1-2H3,(H,30,31)/t24-/m0/s1

InChI Key

DWQVYDLTPMGYNE-DEOSSOPVSA-N

Smiles

CCCc1c(OCc2ccc([C@H](O)c3cccc(C(=O)O)c3)cc2)ccc(C(C)=O)c1O

InChI

InChI=1S/C26H26O6/c1-3-5-22-23(13-12-21(16(2)27)25(22)29)32-15-17-8-10-18(11-9-17)24(28)19-6-4-7-20(14-19)26(30)31/h4,6-14,24,28-29H,3,5,15H2,1-2H3,(H,30,31)/t24-/m0/s1

Property Name	Value
Molecular Formula	C26H26O6
Molecular Weight	434.49
AlogP	4.91
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	104.06
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C26H26O6

Molecular Weight

434.49

AlogP

4.91

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

104.06

Molecular species

ACID

Aromatic Rings

3.0

Heavy Atoms

32.0

Resources	Reference
ChEMBL	CHEMBL4297398
DrugBank	DB13016
FDA SRS	Z572ZBT8XL
PubChem	11611800
SureChEMBL	SCHEMBL481118

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL


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).

LY-2300559

Structure

Physicochemical Descriptors

Cross References