Details of the Drug

General Information of Drug (ID: DMZGKXW)

Drug Name

Atogepant

Synonyms

UNII-7CRV8RR151; 7CRV8RR151; AGN-241689; MK-8031; 1374248-81-3; Atogepant [INN]; Atogepant [WHO-DD]; Atogepant [USAN:INN]; SCHEMBL4570348; GTPL9730; CHEMBL3991065; example 4 [US20120122911]; 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-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)-3-piperidinyl)-2'-oxo-, (3'S)-; (3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1

Indication

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

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

603.5

Logarithm of the Partition Coefficient (xlogp)

3.4

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 2-3 h [2]
Clearance: The apparent oral clearance of drug is 19 L/h [2]
Elimination: Following a single oral dose of radiolabeled atogepant to healthy male subjects, 42% of the administered dose was recovered as unchanged parent drug in the feces and 5% as unchanged parent drug in the urine [2]
Half-life: The concentration or amount of drug in body reduced by one-half in 11 hours [2]
Metabolism: The drug is metabolized via the CYP3A4 [2]
Vd: The volume of distribution (Vd) of drug is 292 L [2]

Chemical Identifiers

Formula: C29H23F6N5O3
IUPAC Name: (3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)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=C(C=CC(=C6F)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
InChIKey: QIVUCLWGARAQIO-OLIXTKCUSA-N

Cross-matching ID

PubChem CID: 72163100
CAS Number: 1374248-81-3
DrugBank ID: DB16098
TTD ID: D02ZUG

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	[3]
Calgranulin D (S100A12)	TTQ4ESF	S10AC_HUMAN	Antagonist	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	FDA Approved Drug Products from FDA Official Website. 2023. Application Number: 215206.
2	FDA Approved Drug Products: Qulipta (atogepant) tablets for oral use
3	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)