UBROGEPANT

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H26F3N5O3
Molecular Weight	549.5436
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of UBROGEPANT

Structure Search

SMILES

C[C@@H]1[C@@H](C[C@H](NC(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)NC5=NC=CC=C45)C(=O)N1CC(F)(F)F)C6=CC=CC=C6

InChI

InChIKey=DDOOFTLHJSMHLN-ZQHRPCGSSA-N

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

HIDE SMILES / InChI

Molecular Formula	C29H26F3N5O3
Molecular Weight	549.5436
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 04:53:26 UTC 2023` Edited by `admin` on `Sat Dec 16 04:53:26 UTC 2023`
Record UNII	AD0O8X2QJR
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

UBROGEPANT

Official Name

English

SPIRO(6H-CYCLOPENTA(B)PYRIDINE-6,3'-(3H)PYRROLO(2,3-B)PYRIDINE)-3-CARBOXAMIDE, 1',2',5,7-TETRAHYDRO-N-((3S,5S,6R)-6-METHYL-2-OXO-5-PHENYL-1-(2,2,2-TRIFLUOROETHYL)-3-PIPERIDINYL)-2'-OXO-, (3'S)-

Systematic Name

English

Ubrogepant [WHO-DD]

Common Name

English

UBROGEPANT [MI]

Common Name

English

UBROGEPANT ANHYDROUS

Common Name

English

UBRELVY

Brand Name

English

(3'S)-N-((3S,5S,6R)-6-METHYL-2-OXO-5-PHENYL-1-(2,2,2-TRIFLUOROETHYL)PIPERIDIN-3-YL)-2'-OXO-1',2',5,7-TETRAHYDROSPIRO(CYCLOPENTA(B)PYRIDINE-6,3'-PYRROLO(2,3-B)PYRIDINE)-3-CARBOXAMIDE

Systematic Name

English

UBROGEPANT [ORANGE BOOK]

Common Name

English

UBROGEPANT [USAN]

Common Name

English

ubrogepant [INN]

Common Name

English

Classification Tree Code System Code

NCI_THESAURUS

C241

Created by admin on Sat Dec 16 04:53:26 UTC 2023 , Edited by admin on Sat Dec 16 04:53:26 UTC 2023

Code System Code Type Description

DRUG CENTRAL

5361

Created by admin on Sat Dec 16 04:53:26 UTC 2023 , Edited by admin on Sat Dec 16 04:53:26 UTC 2023

PRIMARY

DRUG BANK

DB15328

Created by admin on Sat Dec 16 04:53:26 UTC 2023 , Edited by admin on Sat Dec 16 04:53:26 UTC 2023

PRIMARY

MERCK INDEX

m12216

Created by admin on Sat Dec 16 04:53:26 UTC 2023 , Edited by admin on Sat Dec 16 04:53:26 UTC 2023

PRIMARY

EPA CompTox

DTXSID00160178

Created by admin on Sat Dec 16 04:53:26 UTC 2023 , Edited by admin on Sat Dec 16 04:53:26 UTC 2023

PRIMARY

ChEMBL

CHEMBL2364638

Created by admin on Sat Dec 16 04:53:26 UTC 2023 , Edited by admin on Sat Dec 16 04:53:26 UTC 2023

PRIMARY

FDA UNII

AD0O8X2QJR

Created by admin on Sat Dec 16 04:53:26 UTC 2023 , Edited by admin on Sat Dec 16 04:53:26 UTC 2023

PRIMARY

INN

9803

Created by admin on Sat Dec 16 04:53:26 UTC 2023 , Edited by admin on Sat Dec 16 04:53:26 UTC 2023

PRIMARY

WIKIPEDIA

Ubrogepant

Created by admin on Sat Dec 16 04:53:26 UTC 2023 , Edited by admin on Sat Dec 16 04:53:26 UTC 2023

PRIMARY

PUBCHEM

68748835

Created by admin on Sat Dec 16 04:53:26 UTC 2023 , Edited by admin on Sat Dec 16 04:53:26 UTC 2023

PRIMARY

RXCUI

2268216

Created by admin on Sat Dec 16 04:53:26 UTC 2023 , Edited by admin on Sat Dec 16 04:53:26 UTC 2023

PRIMARY

USAN

ZZ-167

Created by admin on Sat Dec 16 04:53:26 UTC 2023 , Edited by admin on Sat Dec 16 04:53:26 UTC 2023

PRIMARY

CAS

1374248-77-7

Created by admin on Sat Dec 16 04:53:26 UTC 2023 , Edited by admin on Sat Dec 16 04:53:26 UTC 2023

PRIMARY

DAILYMED

AD0O8X2QJR

Created by admin on Sat Dec 16 04:53:26 UTC 2023 , Edited by admin on Sat Dec 16 04:53:26 UTC 2023

PRIMARY

NCI_THESAURUS

C152790

Created by admin on Sat Dec 16 04:53:26 UTC 2023 , Edited by admin on Sat Dec 16 04:53:26 UTC 2023

PRIMARY

SMS_ID

300000011963

Created by admin on Sat Dec 16 04:53:26 UTC 2023 , Edited by admin on Sat Dec 16 04:53:26 UTC 2023

PRIMARY

LACTMED

Ubrogepant

Created by admin on Sat Dec 16 04:53:26 UTC 2023 , Edited by admin on Sat Dec 16 04:53:26 UTC 2023

PRIMARY

Related Record Type Details


					PUO0521HZV

CYTOCHROME P450 3A4

METABOLIC ENZYME -> SUBSTRATE

Interaction Type:

MAJOR

Amount:


					AD0O8X2QJR

EXCRETED UNCHANGED

Comments:

Based on results from Study MK-1602 P009, following single oral dose administration of radio-labelled [14C]-ubrogepant to healthy male subjects, approximately 42% and 6% of the dose was recovered as unchanged ubrogepant in feces and urine, respectively.

Qualification:

URINE

Amount:


					02S17TLD81

UBROGEPANT TRIHYDRATE

SOLVATE->ANHYDROUS

Amount:


					PL4X5AE3X4

UBROGEPANT MONOHYDRATE

SALT/SOLVATE -> PARENT

Amount:


					PL4X5AE3X4

UBROGEPANT MONOHYDRATE

SOLVATE->ANHYDROUS

Amount:


					02S17TLD81

UBROGEPANT TRIHYDRATE

SALT/SOLVATE -> PARENT

Amount:


					22ES734693

MULTIDRUG RESISTANCE PROTEIN 1

TRANSPORTER -> SUBSTRATE

Amount:


					AD0O8X2QJR

EXCRETED UNCHANGED

Comments:

Based on results from Study MK-1602 P009, following single oral dose administration of radio-labelled [14C]-ubrogepant to healthy male subjects, approximately 42% and 6% of the dose was recovered as unchanged ubrogepant in feces and urine, respectively.

Qualification:

FECAL

Amount:


					939Y0OZR1Y

CALCITONIN GENE-RELATED PEPTIDE TYPE 1 RECEPTOR

TARGET -> INHIBITOR

Amount:


					76UB6O122H

ATP-BINDING CASSETTE SUB-FAMILY G MEMBER 2

TRANSPORTER -> SUBSTRATE

Amount:


					6D53G0FD0Z

PLASMA PROTEIN FRACTION (HUMAN)

BINDER->LIGAND

Interaction Type:

BINDING

Amount:

Related Record Type Details


					AD0O8X2QJR

ACTIVE MOIETY

Amount:

Name	Property Type	Amount	Referenced Substance	Defining	Parameters	References
Biological Half-life	PHARMACOKINETIC

Tmax	PHARMACOKINETIC				ORAL ADMINISTRATION

Volume of Distribution	PHARMACOKINETIC