Details of the Drug

General Information of Drug (ID: DMSCV02)

Drug Name

[N-methyl-3H(3)]AZ-10419369

Synonyms

AR-A2; AZ-01134; AZ-10419369; AZ-12320927; AZ-12333053; AZ-12426308; AZ-12426792; AZD-8129; M-519351; M-549715; M-555601; AR-A-000002; AR-A2 analogs, AstraZeneca

Indication

Disease Entry	ICD 11	Status	REF
Mood disorder	6A60-6E23	Phase 1	[1], [2]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

468.6

Topological Polar Surface Area (xlogp)

2.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C26H30N4O4
IUPAC Name: 5-methyl-N-(4-morpholin-4-ylphenyl)-4-oxo-8-[4-(tritritiomethyl)piperazin-1-yl]chromene-2-carboxamide
Canonical SMILES: [3H]C([3H])([3H])N1CCN(CC1)C2=C3C(=C(C=C2)C)C(=O)C=C(O3)C(=O)NC4=CC=C(C=C4)N5CCOCC5
InChI: InChI=1S/C26H30N4O4/c1-18-3-8-21(30-11-9-28(2)10-12-30)25-24(18)22(31)17-23(34-25)26(32)27-19-4-6-20(7-5-19)29-13-15-33-16-14-29/h3-8,17H,9-16H2,1-2H3,(H,27,32)/i2T3
InChIKey: JKPWOPNZKYPRPZ-BHTRQJOGSA-N

Cross-matching ID

PubChem CID: 25067576
TTD ID: D0C1ZO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1B receptor (HTR1B)	TTK8CXU	5HT1B_HUMAN	Antagonist	[3], [4]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Mood disorder

ICD Disease Classification

6A60-6E23

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 1B receptor (HTR1B)	DTT	HTR1B	3.68E-03	0.16	0.92

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3219).
2	ClinicalTrials.gov (NCT01085123) Determine Central 5-HT1B Receptor Occupancy of ZOMIG Rapimelt (Zolmitriptan) in Healthy Male Volunteers. U.S. National Institutes of Health.
3	5-HT1B and other related serotonergic proteins are altered in APPswe mutation. Neurosci Lett. 2015 May 6;594:137-43.
4	Sustained pain relief with dihydroergotamine in migraine is potentially due to persistent binding to 5-HT1B and 5-HT1D receptors. . The Journal of Headache and Pain 201314(Suppl 1):P75.
5	Two amino acid differences in the sixth transmembrane domain are partially responsible for the pharmacological differences between the 5-HT1D beta and 5-HT1E 5-hydroxytryptamine receptors. J Neurochem. 1996 Nov;67(5):2096-103.
6	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
7	Triptans in pregnancy. Ther Drug Monit. 2008 Feb;30(1):5-9.
8	Clinical pipeline report, company report or official report of Jazz Pharmaceuticals.
9	Company report (NeurAxon)
10	Agonistic properties of alniditan, sumatriptan and dihydroergotamine on human 5-HT1B and 5-HT1D receptors expressed in various mammalian cell lines. Br J Pharmacol. 1998 Apr;123(8):1655-65.