EcoDrugPlus


Synonyms	BLXA-4 Benzo-lipoxin a4 Benzo-lxa-4 Benzo-lxa4 Blxa4
Status
Molecule Category	UNKNOWN
UNII	LXE89WJ787

Synonyms

BLXA-4

Benzo-lipoxin a4

Benzo-lxa-4

Benzo-lxa4

Blxa4

Status

Molecule Category

UNKNOWN

UNII

LXE89WJ787


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


InChI Key	HEDVTGFTYROYFE-RREUNBNVSA-N
Smiles	CCCCC[C@@H](O)/C=C/c1ccccc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)O
InChI	InChI=1S/C22H32O5/c1-2-3-4-10-19(23)15-13-17-8-5-6-9-18(17)14-16-21(25)20(24)11-7-12-22(26)27/h5-6,8-9,13-16,19-21,23-25H,2-4,7,10-12H2,1H3,(H,26,27)/b15-13+,16-14+/t19-,20+,21-/m1/s1

InChI Key

HEDVTGFTYROYFE-RREUNBNVSA-N

Smiles

CCCCC[C@@H](O)/C=C/c1ccccc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)O

InChI

InChI=1S/C22H32O5/c1-2-3-4-10-19(23)15-13-17-8-5-6-9-18(17)14-16-21(25)20(24)11-7-12-22(26)27/h5-6,8-9,13-16,19-21,23-25H,2-4,7,10-12H2,1H3,(H,26,27)/b15-13+,16-14+/t19-,20+,21-/m1/s1

Property Name	Value
Molecular Formula	C22H32O5
Molecular Weight	376.49
AlogP	3.63
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	13.0
Polar Surface Area	97.99
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H32O5

Molecular Weight

376.49

AlogP

3.63

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

13.0

Polar Surface Area

97.99

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

27.0

Resources	Reference
ChEMBL	CHEMBL4297266
DrugBank	DB12133
FDA SRS	LXE89WJ787
PubChem	58185197
SureChEMBL	SCHEMBL10000537

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).

BLXA4

Structure

Physicochemical Descriptors

Cross References