Details of the Drug

General Information of Drug (ID: DMIZ9ON)

• Drug Name: BRD1240
• Synonyms: BRD-1240; 3-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea; CHEMBL2355724; CHEBI:96315; BRD-K63431240-001-01-4; BRD-K63431240-001-02-2; Q27168409

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 592.7
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C30H32N4O7S
  IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea
  Canonical SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO
  InChI: InChI=1S/C30H32N4O7S/c1-20-16-34(21(2)18-35)42(37,38)29-9-6-23(5-4-22-10-12-31-13-11-22)14-27(29)41-28(20)17-33(3)30(36)32-24-7-8-25-26(15-24)40-19-39-25/h6-15,20-21,28,35H,16-19H2,1-3H3,(H,32,36)/t20-,21-,28+/m0/s1
  InChIKey: OYKBHWDUAQJSNT-YHGPEZAFSA-N
• Cross-matching ID:
  PubChem CID: 54618771
  ChEBI ID: CHEBI:96315
  TTD ID: DY9CM8

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Vacuolar-type proton ATPase (v-ATPase)	TTTK3BH	NOUNIPROTAC	Inhibitor	[2]

References

• [1] Discovery of a Small-Molecule Probe for V-ATPase Function. J Am Chem Soc. 2015 Apr 29;137(16):5563-8.
• [2] Lysosomes as a therapeutic target. Nat Rev Drug Discov. 2019 Dec;18(12):923-948.