Details of the Drug

General Information of Drug (ID: DMUS0A4)

• Drug Name: 3,3-dimethyl-5-m-tolyl-2,3-dihydro-1H-inden-1-one
• Synonyms: CHEMBL566982; SCHEMBL4421269; 3,3-dimethyl-5-m-tolyl-2,3-dihydro-1H-inden-1-one; IQXQUXAACBOTRO-UHFFFAOYSA-N; ZINC45245855; BDBM50299884

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); 250.3
  Logarithm of the Partition Coefficient (xlogp); 4.5
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C18H18O
  IUPAC Name: 3,3-dimethyl-5-(3-methylphenyl)-2H-inden-1-one
  Canonical SMILES: CC1=CC(=CC=C1)C2=CC3=C(C=C2)C(=O)CC3(C)C
  InChI: InChI=1S/C18H18O/c1-12-5-4-6-13(9-12)14-7-8-15-16(10-14)18(2,3)11-17(15)19/h4-10H,11H2,1-3H3
  InChIKey: IQXQUXAACBOTRO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 45483822
  TTD ID: D09VWK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Progesterone receptor (PGR)	TTUV8G9	PRGR_HUMAN	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
Progesterone receptor (PGR)	DTT	PGR	3.26E-38	-3.79	-2.5

References

• [1] 5-Aryl indanones and derivatives as non-steroidal progesterone receptor modulators. Bioorg Med Chem Lett. 2009 Dec 1;19(23):6666-9.