EcoDrugPlus


Synonyms	AS-013 Circulase Ecraprost
Status
Molecule Category	UNKNOWN
UNII	Q2XM6VR8DO

Synonyms

AS-013

Circulase

Ecraprost

Status

Molecule Category

UNKNOWN

UNII

Q2XM6VR8DO


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


InChI Key	HITYEEHTEOQBAC-OSIGYOHNSA-N
Smiles	CCCCC[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)OCCCC)=C(OC(=O)CCC)C[C@H]1O
InChI	InChI=1S/C28H48O6/c1-4-7-11-15-22(29)18-19-23-24(26(21-25(23)30)34-28(32)14-6-3)16-12-9-10-13-17-27(31)33-20-8-5-2/h18-19,22-23,25,29-30H,4-17,20-21H2,1-3H3/b19-18+/t22-,23+,25+/m0/s1

InChI Key

HITYEEHTEOQBAC-OSIGYOHNSA-N

Smiles

CCCCC[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)OCCCC)=C(OC(=O)CCC)C[C@H]1O

InChI

InChI=1S/C28H48O6/c1-4-7-11-15-22(29)18-19-23-24(26(21-25(23)30)34-28(32)14-6-3)16-12-9-10-13-17-27(31)33-20-8-5-2/h18-19,22-23,25,29-30H,4-17,20-21H2,1-3H3/b19-18+/t22-,23+,25+/m0/s1

Property Name	Value
Molecular Formula	C28H48O6
Molecular Weight	480.69
AlogP	6.15
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	19.0
Polar Surface Area	93.06
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H48O6

Molecular Weight

480.69

AlogP

6.15

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

19.0

Polar Surface Area

93.06

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

34.0

Resources	Reference
ChEMBL	CHEMBL2104574
DrugBank	DB16148
FDA SRS	Q2XM6VR8DO
PubChem	6917049
SureChEMBL	SCHEMBL4974845
ZINC	ZINC000003780931

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).

ECRAPROST

Structure

Physicochemical Descriptors

Cross References