Details of the Drug

General Information of Drug (ID: DMFI4J6)

Drug Name
PMID15261275C1
Synonyms GTPL1702; BDBM50412849
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 405.3
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H21BrN2O3
IUPAC Name
1-(2-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
Canonical SMILES
CC1(OC[C@@H]([C@@H](O1)C2=CC=CC=C2)NC(=O)NC3=CC=CC=C3Br)C
InChI
InChI=1S/C19H21BrN2O3/c1-19(2)24-12-16(17(25-19)13-8-4-3-5-9-13)22-18(23)21-15-11-7-6-10-14(15)20/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1
InChIKey
ZVELNGXIEZFZIB-IRXDYDNUSA-N
Cross-matching ID
PubChem CID
10046856
TTD ID
D0R4BT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Orexin receptor type 1 (HCRTR1) TT60Q8D OX1R_HUMAN Antagonist [1]
Orexin receptor type 2 (HCRTR2) TT9N02I OX2R_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Novel substituted 4-phenyl-[1,3]dioxanes: potent and selective orexin receptor 2 (OX(2)R) antagonists. Bioorg Med Chem Lett. 2004 Aug 16;14(16):4225-9.