UBROGEPANT

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Search structure


Synonyms	MK-1602 Ubrelvy Ubrogepant Ubrogepant anhydrous
Status
Molecule Category	UNKNOWN
UNII	AD0O8X2QJR
EPA CompTox	DTXSID00160178


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

Structure


InChI Key	DDOOFTLHJSMHLN-ZQHRPCGSSA-N
Smiles	C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F
InChI	InChI=1S/C29H26F3N5O3/c1-16-20(17-6-3-2-4-7-17)11-22(26(39)37(16)15-29(30,31)32)35-25(38)19-10-18-12-28(13-23(18)34-14-19)21-8-5-9-33-24(21)36-27(28)40/h2-10,14,16,20,22H,11-13,15H2,1H3,(H,35,38)(H,33,36,40)/t16-,20-,22+,28+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C29H26F3N5O3
Molecular Weight	549.55
AlogP	3.53
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	104.29
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	40.0

Bioactivity

Mechanism of Action	Action	Reference
Calcitonin gene-related peptide type 1 receptor antagonist	ANTAGONIST	Other


Protein: Calcitonin gene-related peptide type 1 receptor Description: Calcitonin gene-related peptide type 1 receptor Organism : Homo sapiens Q16602 ENSG00000064989

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family B G protein-coupled receptor Peptide receptor (family B GPCR) Calcitonin-like receptor Calcitonin gene-related peptide receptor	-	-	-	0	-
Other membrane protein	-	-	-	0	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [125I]hCGRP from human recombinant CGRP receptor expressed in HEK293 cell membranes incubated for 3 hrs by scintillation counting method	Homo sapiens	0.067 nM
Antagonist activity at human CLR/RAMP1	Homo sapiens	0.067 nM

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL2364638
DrugBank	DB15328
DrugCentral	5361
FDA SRS	AD0O8X2QJR
Guide to Pharmacology	10176
PubChem	68748835
SureChEMBL	SCHEMBL3698428
ZINC	ZINC000095598454

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).