Details of the Drug

General Information of Drug (ID: DM37KVY)

• Drug Name: HY-12638
• Synonyms: Anthiphen; Dichlorophen; Antifen; Antiphen; Cordocel; Dicestal; Dichloorfeen; Dichlorofen; Dichlorophen B; Dichlorophene 10; Dichlorphen; Didroxan; Didroxane; Difentan; Diphenthane 70; Embephen; Fungicide GM; Fungicide M; Gingivit; Halenol; Hyosan; Korium; Palacel; Panacide; Parabis; Plath-Lyse; Prevental; Preventol GD; Preventol GDC; Sandocide; Super mosstox; Taeniatol; Teniathane; Teniatol; Teniotol; Trivex; Vermithana; Wespuril; dichlorophene; 2,2'-Methylenebis(4-chlorophenol); 97-23-4; Bis(5-chloro-2-hydroxyphenyl)methane; DDDM; Gefir
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 269.12
  Logarithm of the Partition Coefficient (xlogp); 4.3
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C13H10Cl2O2
  IUPAC Name: 4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol
  Canonical SMILES: C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O
  InChI: MDNWOSOZYLHTCG-UHFFFAOYSA-N
  InChIKey: 1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2
• Cross-matching ID:
  PubChem CID: 3037
  ChEBI ID: CHEBI:34689
  CAS Number: 97-23-4
  INTEDE ID: DR2278

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 BM3 (cypBM3) Main DME	DEMQRS9	M9TKI6_BACME	Substrate	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cellular tumor antigen p53 (TP53)	OTIE1VH3	P53_HUMAN	Gene/Protein Processing	[2]

References

• [1] PEGylation of cytochrome P450 enhances its biocatalytic performance for pesticide transformation. Int J Biol Macromol. 2017 Dec;105(Pt 1):163-170.
• [2] Identification of environmental chemicals that activate p53 signaling after in vitro metabolic activation. Arch Toxicol. 2022 Jul;96(7):1975-1987. doi: 10.1007/s00204-022-03291-5. Epub 2022 Apr 18.