alniditan   

GtoPdb Ligand ID: 120

Synonyms: R-91274
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 57.68
Molecular weight 302.21
XLogP 2.17
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES C(NCC1CCc2c(O1)cccc2)CCNC1=NCCCN1
Isomeric SMILES C(NC[C@H]1CCc2c(O1)cccc2)CCNC1=NCCCN1
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
InChI Key QVSXOXCYXPQXMF-OAHLLOKOSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[[(2R)-chroman-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine
International Nonproprietary Names
INN number INN
7258 alniditan
Synonyms
R-91274
Database Links
CAS Registry No. 152317-89-0 (source: Scifinder)
ChEMBL Ligand CHEMBL88240
GtoPdb PubChem SID 135649920
PubChem CID 66004
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