General Information of Drug (ID: DMOQ0CE)

Drug Name
Ro-11-04253
Synonyms CHEMBL360688; Ro-1104253; Ro-11-04253; SCHEMBL7821569; BDBM50160164
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 478.4
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C20H26F4N4O5
IUPAC Name
(5S,6R)-3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5,6-dihydroxy-5-methyl-1,3-diazinane-2,4-dione
Canonical SMILES
C[C@@]1([C@H](NC(=O)N(C1=O)CCCN2CCN(CC2)C3=C(C=C(C=C3)F)OCC(F)(F)F)O)O
InChI
InChI=1S/C20H26F4N4O5/c1-19(32)16(29)25-18(31)28(17(19)30)6-2-5-26-7-9-27(10-8-26)14-4-3-13(21)11-15(14)33-12-20(22,23)24/h3-4,11,16,29,32H,2,5-10,12H2,1H3,(H,25,31)/t16-,19+/m1/s1
InChIKey
CFECXSNWRXZHNR-APWZRJJASA-N
Cross-matching ID
PubChem CID
44390740
TTD ID
D0XL9J

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor alpha-1A (ADRA1A) TTNGILX ADA1A_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 Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Adrenergic receptor alpha-1A (ADRA1A) DTT ADRA1A 9.43E-01 -0.03 -0.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Pharmacophore identification of alpha(1A)-adrenoceptor antagonists. Bioorg Med Chem Lett. 2005 Feb 1;15(3):657-64.