Details of the Drug

General Information of Drug (ID: DMBFY4H)

Drug Name
3,3,3-tris(4-chlorophenyl)propanoic acid
Synonyms
3,3,3-Tris(4-chlorophenyl)propionic acid; 2168-06-1; 3,3,3-Tris(4-chlorophenyl)propanoic acid; 3,3,3-Tris(p-chlorophenyl)propionic acid; CHEMBL201593; AK-23664; 3,3,3-tris-(4-Chlorophenyl)propionic acid; 3,3,3-TRIS(4-CHLOROPHENYL)PROPIONIS ACID; W-107531; rarechem al bo 1263; AC1Q3NC9; ACMC-1CB39; SCHEMBL503944; C21H15Cl3O2; AC1L2O20; LHIVWYJOCNGZRI-UHFFFAOYSA-; CTK4E7478; DTXSID30176065; LHIVWYJOCNGZRI-UHFFFAOYSA-N; MolPort-003-928-967; 3,3,3-tris-(4-chlorophenyl)-pr; ZINC4529217; KS-00000NC6; EINECS 218-509-3; CT-098
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 405.7
Logarithm of the Partition Coefficient (xlogp) 6.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C21H15Cl3O2
IUPAC Name
3,3,3-tris(4-chlorophenyl)propanoic acid
Canonical SMILES
C1=CC(=CC=C1C(CC(=O)O)(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)Cl
InChI
InChI=1S/C21H15Cl3O2/c22-17-7-1-14(2-8-17)21(13-20(25)26,15-3-9-18(23)10-4-15)16-5-11-19(24)12-6-16/h1-12H,13H2,(H,25,26)
InChIKey
LHIVWYJOCNGZRI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
75107
CAS Number
2168-06-1
TTD ID
D0E1HP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
MIF messenger RNA (MIF mRNA) TT6804T MIF_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Classification of chemical compounds by protein-compound docking for use in designing a focused library. J Med Chem. 2006 Jan 26;49(2):523-33.