AL-12182


Synonyms	Al-12182
Status
Molecule Category	UNKNOWN


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

Structure


InChI Key	SGNMBLPAWMQIHK-LYTYUWFYSA-N
Smiles	CC(C)OC(=O)CCC/C=C\CC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1
InChI	InChI=1S/C25H35ClO6/c1-18(2)32-25(29)12-7-5-3-4-6-11-22-23(28)17-31-24(22)14-13-20(27)16-30-21-10-8-9-19(26)15-21/h3-4,8-10,13-15,18,20,22-24,27-28H,5-7,11-12,16-17H2,1-2H3/b4-3-,14-13+/t20-,22+,23+,24-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H35ClO6
Molecular Weight	467.0
AlogP	4.47
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	85.22
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	32.0

Bioactivity

Mechanism of Action	Action	Reference
Prostanoid FP receptor agonist	AGONIST	PubMed


Protein: Prostanoid FP receptor Description: Prostaglandin F2-alpha receptor Organism : Homo sapiens P43088 ENSG00000122420

Cross References

Resources	Reference
ChEMBL	CHEMBL184999
ZINC	ZINC000028368754

CONTENTS


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).