Details of the Drug

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

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.