Details of the Drug

General Information of Drug (ID: DMU9O7K)

• Drug Name: Acenanthrene-9,10-dione
• Synonyms: 1,2-Aceanthrylenedione; Aceanthrenequinone; 6373-11-1; 1,2-Aceanthrenedione; aceanthrylene-1,2-dione; acenanthrene-9,10-dione; Aceanthrenchinon; NSC245130; AC1L7ULB; Aceanthrenequinone, 96%; ACMC-20ap73; SCHEMBL579274; CHEMBL235503; CTK2F3554; BDBM22859; DTXSID90311753; YAIBDWAANBTYIA-UHFFFAOYSA-N; MolPort-002-800-851; 1,2-Dione-Based Compound, 16; 1,2-dihydroaceanthrylene-1,2-dione; MFCD00035767; AKOS015902885; NSC-245130; MCULE-7113625880; VZ20381; CJ-29850; CC-02809; KB-64253; TC-172326; DB-054531; ST50825822; AE-641/00376058; 373A111

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); 232.23
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C16H8O2
  IUPAC Name: aceanthrylene-1,2-dione
  Canonical SMILES: C1=CC=C2C(=C1)C=C3C=CC=C4C3=C2C(=O)C4=O
  InChI: InChI=1S/C16H8O2/c17-15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(13(10)12)16(15)18/h1-8H
  InChIKey: YAIBDWAANBTYIA-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 316765
  CAS Number: 6373-11-1
  TTD ID: D0K6PO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Liver carboxylesterase (CES1)	TTMF541	EST1_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
Liver carboxylesterase (CES1)	DTT	CES1	3.82E-08	1.86	1.9

References

• [1] Planarity and constraint of the carbonyl groups in 1,2-diones are determinants for selective inhibition of human carboxylesterase 1. J Med Chem. 2007 Nov 15;50(23):5727-34.