Details of the Drug

General Information of Drug (ID: DMROWV8)

Drug Name
ZK-164015
Synonyms
ZK 164015; 177583-70-9; ZK-164015; 2-(4-HYDROXYPHENYL)-3-METHYL-1-[10-(PENTYLSULFONYL)DECYL]-1H-INDOL-5-OL; CHEMBL184074; SCHEMBL7133598; CHEBI:92087; CTK4D6535; DTXSID00430964; MolPort-006-822-606; HMS3268P09; ZINC8022535; AKOS024456974; NCGC00092322-01; RT-016336; B6960; J-011295; BRD-K05151076-001-01-8
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): 3 Molecular Weight (mw) 513.7
Logarithm of the Partition Coefficient (xlogp) 8
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C30H43NO4S
IUPAC Name
2-(4-hydroxyphenyl)-3-methyl-1-(10-pentylsulfonyldecyl)indol-5-ol
Canonical SMILES
CCCCCS(=O)(=O)CCCCCCCCCCN1C2=C(C=C(C=C2)O)C(=C1C3=CC=C(C=C3)O)C
InChI
InChI=1S/C30H43NO4S/c1-3-4-12-21-36(34,35)22-13-10-8-6-5-7-9-11-20-31-29-19-18-27(33)23-28(29)24(2)30(31)25-14-16-26(32)17-15-25/h14-19,23,32-33H,3-13,20-22H2,1-2H3
InChIKey
LYJSJVYJLZOMCD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9806489
ChEBI ID
CHEMBL184074
CAS Number
177583-70-9
TTD ID
D0P0FN
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor (ESR) TTZAYWL ESR1_HUMAN Inhibitor [1]
Estrogen receptor beta (ESR2) TTOM3J0 ESR2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and biological evaluation of stilbene-based pure estrogen antagonists. Bioorg Med Chem Lett. 2004 Sep 20;14(18):4659-63.