Details of the Drug

General Information of Drug (ID: DMCB2N9)

• Drug Name: Ro-4938581
• Synonyms: Ro-4938581; RO4938581; 883093-10-5; CHEMBL1080588; 3-bromo-10-(difluoromethyl)-9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepine; RO 4938581; 4-tert.Butylcalix[8]arene; SCHEMBL2426998; GTPL4299; EX-A856; ZINC35950127; BDBM50311045; AKOS027339432; AS-42921; HY-107489; FT-0700395; CS-0028618; J-690380

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 352.14
  Topological Polar Surface Area (xlogp); 2.5
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C13H8BrF2N5
  IUPAC Name: 15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
  Canonical SMILES: C1C2=C(N=CN2C3=C(C=C(C=C3)Br)C4=NC=NN41)C(F)F
  InChI: InChI=1S/C13H8BrF2N5/c14-7-1-2-9-8(3-7)13-17-5-19-21(13)4-10-11(12(15)16)18-6-20(9)10/h1-3,5-6,12H,4H2
  InChIKey: AFJRYPJIKHMNGL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11624499
  TTD ID: D0E7PY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
GABA(A) receptor alpha-1 (GABRA1)	TT1MPAY	GBRA1_HUMAN	Inhibitor	[2]
GABA(A) receptor alpha-2 (GABRA2)	TTBMV1G	GBRA2_HUMAN	Inhibitor	[2]
GABA(A) receptor alpha-3 (GABRA3)	TT37EDJ	GBRA3_HUMAN	Inhibitor	[2]
GABA(A) receptor alpha-5 (GABRA5)	TTNZPQ1	GBRA5_HUMAN	Inhibitor	[2]
GABA(A) receptor gamma-2 (GABRG2)	TT06RH5	GBRG2_HUMAN	Inhibitor	[2]
Gamma-aminobutyric acid receptor (GAR)	TTNJYV2	NOUNIPROTAC	Inhibitor	[2]

References

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