ITRIGLUMIDE


Synonyms	Cr-2945 Itriglumide
Status
Molecule Category	UNKNOWN
UNII	879A12466H
EPA CompTox	DTXSID8048444


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

Structure


InChI Key	MFOOVZCXWVAWOV-RUZDIDTESA-N
Smiles	Cc1cc(C)c(NC(=O)C[C@H](CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1
InChI	InChI=1S/C33H38N2O4/c1-22-18-23(2)31(28(19-22)32(39)35-16-14-33(15-17-35)12-5-6-13-33)34-29(36)20-25(21-30(37)38)27-11-7-9-24-8-3-4-10-26(24)27/h3-4,7-11,18-19,25H,5-6,12-17,20-21H2,1-2H3,(H,34,36)(H,37,38)/t25-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C33H38N2O4
Molecular Weight	526.68
AlogP	6.84
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	86.71
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	39.0

Bioactivity

Mechanism of Action	Action	Reference
Cholecystokinin B receptor antagonist	ANTAGONIST	PubMed Other


Protein: Cholecystokinin B receptor Description: Gastrin/cholecystokinin type B receptor Organism : Homo sapiens P32239 ENSG00000110148

Cross References

Resources	Reference
ChEMBL	CHEMBL1256717
FDA SRS	879A12466H
Guide to Pharmacology	909
PubChem	6604121
SureChEMBL	SCHEMBL12112889
ZINC	ZINC000001544617

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).