TYROPANOIC ACID


Synonyms	Tyropanic acid Tyropanoate Tyropanoic Acid Tyropanoic acid
Status
Molecule Category	UNKNOWN
ATC	V08AC09
UNII	4F05V145YR
EPA CompTox	DTXSID5048269


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

Structure


InChI Key	YMOXVLQZFAUUKI-UHFFFAOYSA-N
Smiles	CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I
InChI	InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H18I3NO3
Molecular Weight	641.02
AlogP	4.89
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	66.4
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	22.0

Related Entries

Cross References

Resources	Reference
ChEBI	135862
ChEMBL	CHEMBL1201261
DrugBank	DB09340
DrugCentral	2785
FDA SRS	4F05V145YR
SureChEMBL	SCHEMBL2788021

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).