UBROGEPANT

Search structure
Synonyms:
Status: Approved (2019)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: AD0O8X2QJR

Structure
InChI Key DDOOFTLHJSMHLN-ZQHRPCGSSA-N
Smile 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

Pharmacology

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

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 1374248-77-7
ChEMBL CHEMBL2364638
DrugBank DB15328
DrugCentral 5361
EPA CompTox DTXSID00160178
FDA SRS AD0O8X2QJR
Guide to Pharmacology 10176
PubChem 68748835
SureChEMBL SCHEMBL3698428
ZINC ZINC000095598454
CONTENTS