Details of the Drug

General Information of Drug (ID: DM749I3)

Drug Name

Ubrogepant

Synonyms

1374248-77-7; UNII-AD0O8X2QJR; MK-1602; AD0O8X2QJR; Ubrogepant [USAN:INN]; Ubrogepant (USAN/INN); SCHEMBL3698428; CHEMBL2364638; GTPL10176; DTXSID00160178; DDOOFTLHJSMHLN-ZQHRPCGSSA-N; MK1602; ZINC95598454; SB19741; HY-12366; CS-0011109; D10673; (3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide

Indication

Disease Entry	ICD 11	Status	REF
Migraine	8A80	Approved	[1]

Affected Organisms

Humans and other mammals

ATC Code

N02CD04: Ubrogepant

N02CD: Calcitonin gene-related peptide (CGRP) antagonists

N02C: ANTIMIGRAINE PREPARATIONS

N02: ANALGESICS

N: NERVOUS SYSTEM

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

549.5

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Absorption Tmax: The time to maximum plasma concentration (Tmax) is 0.7-1.5 h [2]
Clearance: The apparent oral clearance of drug is 87 L/h [2]
Elimination: The main route of elimination is fecal/biliary, while renal excretion is comparatively minor - following administration of a single oral dose to healthy subjects, approximately 42% of the dose was recovered unchanged in the feces and 6% was recovered unchanged in the urine [2]
Half-life: The concentration or amount of drug in body reduced by one-half in 5 - 7 hours [2]
Metabolism: The drug is metabolized via the CYP3A4 [2]
Vd: The volume of distribution (Vd) of drug is 350 L [2]

Chemical Identifiers

Formula: C29H26F3N5O3
IUPAC Name: (3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
Canonical SMILES: C[C@@H]1[C@@H](C[C@@H](C(=O)N1CC(F)(F)F)NC(=O)C2=CC3=C(C[C@@]4(C3)C5=C(NC4=O)N=CC=C5)N=C2)C6=CC=CC=C6
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
InChIKey: DDOOFTLHJSMHLN-ZQHRPCGSSA-N

Cross-matching ID

PubChem CID: 68748835
ChEBI ID: CHEMBL2364638
CAS Number: 1374248-77-7
UNII: AD0O8X2QJR
DrugBank ID: DB15328
TTD ID: D07GXR
ACDINA ID: D01511

Drug-Molecule Activity Atlas (DMA)^NEW

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Drug ADMET Endpoint Profile (DAE)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Calcitonin gene-related peptide receptor (CGRPR)	TTY6O0Q	CALRL_HUMAN	Antagonist	[1]

Molecular Interaction Atlas (MIA)

MIA Detail

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Drug-Drug Interaction (DDI) Information of This Drug

Coadministration of a Drug Treating the Disease Different from Ubrogepant (Comorbidity)

DDI Drug Name	DDI Drug ID	Severity	Mechanism	Comorbidity	REF
Selpercatinib	DMZR15V	Moderate	Decreased metabolism of Ubrogepant caused by Selpercatinib mediated inhibition of CYP450 enzyme.	Lung cancer [2C25]	[3]

Drug Inactive Ingredient(s) (DIG) and Formulation(s) of This Drug

DIG

DIG Name	DIG ID	PubChem CID	Functional Classification
Mannitol	E00103	6251	Diluent; Flavoring agent; Lyophilization aid; Plasticizing agent; Tonicity agent
Sodium stearyl fumarate	E00545	23665634	lubricant
Carmellose sodium	E00625	Not Available	Disintegrant
Sodium chloride	E00077	5234	Diluent; Tonicity agent
Tocophersolan	E00679	Not Available	Antioxidant; Binding agent; Emulsifying agent; Ointment base; Solubilizing agent; Surfactant; Suspending agent
Hydrophobic colloidal silica	E00285	24261	Anticaking agent; Emulsion stabilizing agent; Glidant; Suspending agent; Viscosity-controlling agent
Cellulose microcrystalline	E00698	Not Available	Adsorbent; Suspending agent; Diluent


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Pharmaceutical Formulation

Formulation Name	Drug Dosage	Dosage Form	Route
Ubrogepant 100 mg tablet	100 mg	Tablet	Oral
Ubrogepant 50 mg tablet	50 mg	Tablet	Oral

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References

1	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2019
2	FDA Approved Drug Products: Ubrelvy (ubrogepant) oral tablets
3	Product Information. Ubrelvy (ubrogepant). Allergan Inc, Irvine, CA.