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]
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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: CHEBI:92087
CAS Number: 177583-70-9
TTD ID: D0P0FN

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Steryl-sulfatase (STS)	OTXTJQPC	STS_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.
2	Sulfamoyloxy-substituted 2-phenylindoles: antiestrogen-based inhibitors of the steroid sulfatase in human breast cancer cells. Bioorg Med Chem. 2002 Dec;10(12):3941-53. doi: 10.1016/s0968-0896(02)00306-1.