Details of the Drug

General Information of Drug (ID: DMFE3CT)

Drug Name

Alniditan

Synonyms

UNII-B57Z82EOGE; B57Z82EOGE; 152317-89-0; [3H]alniditan; Alniditan [INN:BAN]; N-[[(2R)-chroman-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine; AC1Q4UFC; AC1L24EQ; GTPL117; GTPL120; SCHEMBL717887; CHEMBL88240; ZINC1536693; PDSP2_001383; PDSP1_001399; BDBM50403503; CS-6739; HY-101698; 2-((3-(((R)-2-Chromanylmethyl)amino)propyl)amino)-1,4,5,6-tetrahydropyrimidine; Pasmigren; R-091274

Indication

Disease Entry	ICD 11	Status	REF
Migraine	8A80	Discontinued in Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

302.4

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H26N4O
IUPAC Name: N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine
Canonical SMILES: C1CNC(=NC1)NCCCNC[C@H]2CCC3=CC=CC=C3O2
InChI: InChI=1S/C17H26N4O/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17/h1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21)/t15-/m1/s1
InChIKey: QVSXOXCYXPQXMF-OAHLLOKOSA-N

Cross-matching ID

PubChem CID: 66004
CAS Number: 152317-89-0
TTD ID: D0Y0RW

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	Agonist	[2]
5-HT 1D receptor (HTR1D)	TT6MSOK	5HT1D_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction 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: 120).
2	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.