Details of the Drug

General Information of Drug (ID: DMAH3Z9)

Drug Name
BTS-79018
Synonyms CHEMBL418854; SCHEMBL6767394; BDBM50079939; L018296
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) 402.9
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H27ClN2O3
IUPAC Name
N-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine
Canonical SMILES
COC1=CC=CC=C1N2CCC(CC2)CNC[C@H]3COC4=C(O3)C=C(C=C4)Cl
InChI
InChI=1S/C22H27ClN2O3/c1-26-20-5-3-2-4-19(20)25-10-8-16(9-11-25)13-24-14-18-15-27-21-7-6-17(23)12-22(21)28-18/h2-7,12,16,18,24H,8-11,13-15H2,1H3/t18-/m0/s1
InChIKey
QHLRKDSRGUZHSH-SFHVURJKSA-N
Cross-matching ID
PubChem CID
9909113
CAS Number
246517-66-8
TTD ID
D05IPO

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 Binder [1]
Dopamine D3 receptor (D3R) TT4C8EA DRD3_HUMAN Binder [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
5-HT 1A receptor (HTR1A) DTT HTR1A 5.70E-01 -0.13 -0.53
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.