Details of the Drug

General Information of Drug (ID: DM3NEYB)

Drug Name
4-(1-cyclopentyl-7-fluoro-1H-indazol-3-yl)phenol
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): 0 Molecular Weight (mw) 296.3
Topological Polar Surface Area (xlogp) 4.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H17FN2O
IUPAC Name
4-(1-cyclopentyl-7-fluoroindazol-3-yl)phenol
Canonical SMILES
C1CCC(C1)N2C3=C(C=CC=C3F)C(=N2)C4=CC=C(C=C4)O
InChI
InChI=1S/C18H17FN2O/c19-16-7-3-6-15-17(12-8-10-14(22)11-9-12)20-21(18(15)16)13-4-1-2-5-13/h3,6-11,13,22H,1-2,4-5H2
InChIKey
IYPUUNMLLKLEOH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135524867
CAS Number
680611-78-3
TTD ID
D0F8LS

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and activity of substituted 4-(indazol-3-yl)phenols as pathway-selective estrogen receptor ligands useful in the treatment of rheumatoid ... J Med Chem. 2004 Dec 16;47(26):6435-8.
2 Modulators of vascular sex hormone receptors and their effects in estrogen-deficiency states associated with menopause. Recent Pat Cardiovasc Drug Discov. 2008 Nov;3(3):165-86.
3 Reprint of Are all estrogens the same Maturitas. 2008 Sep-Oct;61(1-2):195-201.
4 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
5 17alpha-Ethinylestradiol hinders nucleotide excision repair in zebrafish liver cells. Aquat Toxicol. 2009 Dec 13;95(4):273-8.
6 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 620).
7 Clinical pipeline report, company report or official report of Shionogi (2011).
8 Effect of selective estrogen receptor modulators on cell proliferation and estrogen receptor activities in normal human prostate stromal and epithe... Prostate Cancer Prostatic Dis. 2009;12(4):375-81.