Details of the Drug

General Information of Drug (ID: DMKFYDE)

Drug Name

ZK-119010

Synonyms

ZK-119010; ZK 119010; UNII-80Z22M837F; CHEMBL46903; 80Z22M837F; 127451-69-8; AC1L2YAG; 2-(4-Hydroxyphenyl)-3-methyl-1-(6-(1-pyrrolidinyl)hexyl)indol-5-ol; SCHEMBL9028173; DTXSID50155574; zk119010; BDBM50099586; 1H-Indol-5-ol, 2-(4-hydroxyphenyl)-3-methyl-1-(6-(1-pyrrolidinyl)hexyl)-; LS-191850; 2-(4-hydroxyphenyl)-3-methyl-1-(6-pyrrolidin-1-ylhexyl)indol-5-ol

Indication

Disease Entry	ICD 11	Status	REF
Carcinoma	2A00-2F9Z	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

392.5

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C25H32N2O2
IUPAC Name: 2-(4-hydroxyphenyl)-3-methyl-1-(6-pyrrolidin-1-ylhexyl)indol-5-ol
Canonical SMILES: CC1=C(N(C2=C1C=C(C=C2)O)CCCCCCN3CCCC3)C4=CC=C(C=C4)O
InChI: InChI=1S/C25H32N2O2/c1-19-23-18-22(29)12-13-24(23)27(25(19)20-8-10-21(28)11-9-20)17-5-3-2-4-14-26-15-6-7-16-26/h8-13,18,28-29H,2-7,14-17H2,1H3
InChIKey: SACIXOLGIWUXTG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 130936
CAS Number: 127451-69-8
TTD ID: D0H5CV

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	[2]
Estrogen receptor beta (ESR2)	TTOM3J0	ESR2_HUMAN	Inhibitor	[2]

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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	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Pharmacological characterization of a novel oestrogen antagonist, ZK 119010, in rats and mice. J Endocrinol. 1991 Sep;130(3):409-14.
2	2-Phenylindole-linked [2-(aminoalkyl)pyridine]dichloroplatinum(II): complexes with a selective action on estrogen receptor positive mammary tumors. J Med Chem. 1991 Jul;34(7):2145-52.
3	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.