ATOGEPANT


Synonyms	AGN-241689 Atogepant MK-8031 Qulipta
Status
Molecule Category	UNKNOWN
UNII	7CRV8RR151


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

Structure


InChI Key	QIVUCLWGARAQIO-OLIXTKCUSA-N
Smiles	C[C@@H]1[C@H](c2c(F)ccc(F)c2F)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F
InChI	InChI=1S/C29H23F6N5O3/c1-13-16(22-18(30)4-5-19(31)23(22)32)8-20(26(42)40(13)12-29(33,34)35)38-25(41)15-7-14-9-28(10-21(14)37-11-15)17-3-2-6-36-24(17)39-27(28)43/h2-7,11,13,16,20H,8-10,12H2,1H3,(H,38,41)(H,36,39,43)/t13-,16-,20+,28+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C29H23F6N5O3
Molecular Weight	603.52
AlogP	3.95
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	43.0

Bioactivity

Mechanism of Action	Action	Reference
Calcitonin gene-related peptide type 1 receptor antagonist	ANTAGONIST	Other 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
Antagonist activity at human CLR/RAMP1	Homo sapiens	0.015 nM

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL3991065
DrugBank	DB16098
FDA SRS	7CRV8RR151
Guide to Pharmacology	9730
PubChem	72163100
SureChEMBL	SCHEMBL4570348

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).