Details of the Drug

General Information of Drug (ID: DMIQ8GL)

• Drug Name: MR-22388
• Synonyms: MR-22388; CHEMBL287508; 3-(3-hydroxy-4-methoxyphenyl)-8h-thieno[2,3-b]pyrrolizin-8-one; SCHEMBL7001747; Thienopyrrolizine derivative, 4g; IXGRUAKWRHZSAP-UHFFFAOYSA-N; BDBM50103203; 3-(3-Hydroxy-4-methoxy-phenyl)-thieno[2,3-b]pyrrolizin-8-one

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); 297.3
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C16H11NO3S
  IUPAC Name: 3-(3-hydroxy-4-methoxyphenyl)thieno[2,3-b]pyrrolizin-8-one
  Canonical SMILES: COC1=C(C=C(C=C1)C2=CSC3=C2N4C=CC=C4C3=O)O
  InChI: InChI=1S/C16H11NO3S/c1-20-13-5-4-9(7-12(13)18)10-8-21-16-14(10)17-6-2-3-11(17)15(16)19/h2-8,18H,1H3
  InChIKey: IXGRUAKWRHZSAP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9904289
  TTD ID: D0PT2D

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tubulin (TUB)	TTML2WA	NOUNIPROTAC	Inhibitor	[1]
Tubulin beta (TUBB)	TTYFKSZ	NOUNIPROTAC	Inhibitor	[1]

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
Tubulin (TUB)	DTT	NO-GeName	7.94E-02	0.35	0.43

References

• [1] Design, synthesis, and evaluation of novel thienopyrrolizinones as antitubulin agents. J Med Chem. 2004 Mar 11;47(6):1448-64.