Details of the Drug

General Information of Drug (ID: DMMKFUP)

Drug Name
Adatanserin
Synonyms Adatanserin [INN]; WY 50324; N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide
Indication
Disease Entry ICD 11 Status REF
Mood disorder 6A60-6E23 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 369.5
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H31N5O
IUPAC Name
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide
Canonical SMILES
C1CN(CCN1CCNC(=O)C23CC4CC(C2)CC(C4)C3)C5=NC=CC=N5
InChI
InChI=1S/C21H31N5O/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)
InChIKey
HPFLVTSWRFCPCV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
130918
CAS Number
127266-56-2
TTD ID
D0X2TO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1A receptor (HTR1A) TTSQIFT 5HT1A_HUMAN Agonist [1]
5-HT 2A receptor (HTR2A) TTJQOD7 5HT2A_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) 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 1A receptor (HTR1A) DTT HTR1A 2.18E-01 -0.11 -0.51
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel drugs and therapeutic targets for severe mood disorders. Neuropsychopharmacology. 2008 Aug;33(9):2080-92.