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]
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
ChEBI ID
CHEMBL88240
CAS Number
152317-89-0
TTD ID
D0Y0RW
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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.