Details of the Drug

General Information of Drug (ID: DM3WBKN)

Drug Name
BMS-561388
Synonyms
UNII-NQ8L686GDJ; NQ8L686GDJ; BMS-561388 besylate; SCHEMBL5104174; CHEMBL474287; BMS-561388 monobenzenesulfonate; 383368-51-2; Pyrazolo(1,5-a)-1,3,5-triazin-4-amine, N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethyl-, monobenzenesulfonate; Pyrazolo(1,5-a)-1,3,5-triazin-4-amine, N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethyl-, benzenesulfonate (1:1)
Indication
Disease Entry ICD 11 Status REF
Anxiety disorder 6B00-6B0Z Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 557.7
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 10
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 10
Chemical Identifiers
Formula
C27H35N5O6S
IUPAC Name
benzenesulfonic acid;N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
Canonical SMILES
CC1=C(C=CC(=C1)OC)C2=C3N=C(N=C(N3N=C2C)N(CCOC)CCOC)C.C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C21H29N5O3.C6H6O3S/c1-14-13-17(29-6)7-8-18(14)19-15(2)24-26-20(19)22-16(3)23-21(26)25(9-11-27-4)10-12-28-5;7-10(8,9)6-4-2-1-3-5-6/h7-8,13H,9-12H2,1-6H3;1-5H,(H,7,8,9)
InChIKey
ZQUBMILBXQLTDU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11249907
CAS Number
383368-51-2
TTD ID
D03KTU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Corticotropin-releasing factor receptor 1 (CRHR1) TT7EFHR CRFR1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Anxiety disorder
ICD Disease Classification 6B00-6B0Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Corticotropin-releasing factor receptor 1 (CRHR1) DTT CRHR1 7.70E-01 -0.02 -0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 8-(4-Methoxyphenyl)pyrazolo[1,5-a]-1,3,5-triazines: selective and centrally active corticotropin-releasing factor receptor-1 (CRF1) antagonists. J Med Chem. 2009 May 14;52(9):3073-83.