CPP-115


Synonyms	Cpp-115
Status
Molecule Category	UNKNOWN
UNII	5TD9324Z2U
EPA CompTox	DTXSID10214277


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

Structure


InChI Key	CBSRETZPFOBWNG-UCORVYFPSA-N
Smiles	N[C@H]1C[C@@H](C(=O)O)CC1=C(F)F
InChI	InChI=1S/C7H9F2NO2/c8-6(9)4-1-3(7(11)12)2-5(4)10/h3,5H,1-2,10H2,(H,11,12)/t3-,5-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C7H9F2NO2
Molecular Weight	177.15
AlogP	0.96
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	63.32
Molecular species	ZWITTERION
Aromatic Rings	0.0
Heavy Atoms	12.0

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL146927
FDA SRS	5TD9324Z2U
Guide to Pharmacology	8284
PubChem	71252718
SureChEMBL	SCHEMBL2408171
ChEMBL	CHEMBL4297273
FDA SRS	0285I2MVUA
Guide to Pharmacology	8284
PubChem	71252718
SureChEMBL	SCHEMBL14687433

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).