Details of the Drug

General Information of Drug (ID: DMN8FAG)

Drug Name
BP4.879a
Indication
Disease Entry ICD 11 Status REF
Schizophrenia 6A20 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 298.4
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H22N4O
IUPAC Name
1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]indazole-3-carboxamide
Canonical SMILES
CN1[C@@H]2CC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C
InChI
InChI=1S/C17H22N4O/c1-20-12-7-8-13(20)10-11(9-12)18-17(22)16-14-5-3-4-6-15(14)21(2)19-16/h3-6,11-13H,7-10H2,1-2H3,(H,18,22)/t11?,12-,13+
InChIKey
DDHAJFBBJWHSBR-YHWZYXNKSA-N
Cross-matching ID
PubChem CID
5311254
TTD ID
D0V1SD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 3 receptor (5HT3R) TTNXLKE NOUNIPROTAC Antagonist [2]
5-HT 3A receptor (HTR3A) TTPC4TU 5HT3A_HUMAN Antagonist [3]
Dopamine D3 receptor (D3R) TT4C8EA DRD3_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 Schizophrenia
ICD Disease Classification 6A20
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine D3 receptor (D3R) DTT DRD3 2.84E-03 0.13 2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The pipeline and future of drug development in schizophrenia. Mol Psychiatry. 2007 Oct;12(10):904-22.
2 5-HT(3A) receptor subunit is required for 5-HT3 antagonist-induced reductions in alcohol drinking. Neuropsychopharmacology. 2004 Oct;29(10):1807-13.
3 Pharmacological and regional characterization of [3H]LY278584 binding sites in human brain. J Neurochem. 1993 Feb;60(2):730-7.