Details of the Drug

General Information of Drug (ID: DMTAKNF)

Drug Name
Cipralisant
Synonyms Cipralisant [INN]; 5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole
Indication
Disease Entry ICD 11 Status REF
Attention deficit hyperactivity disorder 6A05.Z Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 216.32
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C14H20N2
IUPAC Name
5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole
Canonical SMILES
CC(C)(C)CCC#C[C@@H]1C[C@H]1C2=CN=CN2
InChI
InChI=1S/C14H20N2/c1-14(2,3)7-5-4-6-11-8-12(11)13-9-15-10-16-13/h9-12H,5,7-8H2,1-3H3,(H,15,16)/t11-,12-/m1/s1
InChIKey
CVKJAXCQPFOAIN-VXGBXAGGSA-N
Cross-matching ID
PubChem CID
6450823
ChEBI ID
CHEMBL278462
CAS Number
213027-19-1
TTD ID
D0Q5YF
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
Histamine H3 receptor (H3R) TT9JNIC HRH3_HUMAN Binder [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Attention deficit hyperactivity disorder
ICD Disease Classification 6A05.Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histamine H3 receptor (H3R) DTT HRH3 3.62E-02 -0.09 -0.22
Molecular Expression Atlas (MEA) 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: 1244).
2 G protein-dependent pharmacology of histamine H3 receptor ligands: evidence for heterogeneous active state receptor conformations. J Pharmacol Exp Ther. 2005 Jul;314(1):271-81.