Details of the Drug

General Information of Drug (ID: DMOMXP7)

• Drug Name: TROPOLONE
• Synonyms: Tropolone; 533-75-5; 2-Hydroxycyclohepta-2,4,6-trienone; Purpurocatechol; 2-Hydroxy-2,4,6-cycloheptatrien-1-one; 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-; 2-hydroxycyclohepta-2,4,6-trien-1-one; 2-Hydroxytropone; 2-Hydroxy-2,4,6-cycloheptatrienone; UNII-7L6DL16P1T; Tropolone, 98%; CCRIS 6609; NSC89303; EINECS 208-577-2; NSC 89303; BRN 1904978; CHEMBL121188; 7L6DL16P1T; CHEBI:79966; MDYOLVRUBBJPFM-UHFFFAOYSA-N; MFCD00004158; Tropomyosins; 0TR; PubChem6330; NCIMech_000829; AC1L1VY5; DSSTox_RID_83491; DSSTox_CID_29376; DSSTox_GSID_49416

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); 122.12
  Logarithm of the Partition Coefficient (xlogp); 0.5
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C7H6O2
  IUPAC Name: 2-hydroxycyclohepta-2,4,6-trien-1-one
  Canonical SMILES: C1=CC=C(C(=O)C=C1)O
  InChI: InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)
  InChIKey: MDYOLVRUBBJPFM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10789
  ChEBI ID: CHEBI:79966
  CAS Number: 533-75-5
  TTD ID: D0D7GL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tyrosinase (TYR)	TTULVH8	TYRO_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
Tyrosinase (TYR)	DTT	TYR	6.68E-04	2.54	1.15

References

• [1] Discovery of 4-functionalized phenyl-O-beta-D-glycosides as a new class of mushroom tyrosinase inhibitors. Bioorg Med Chem Lett. 2009 Nov 1;19(21):6157-60.