Details of the Drug

General Information of Drug (ID: DMTCP8K)

Drug Name
propylpyrazoletriol
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) 386.4
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C24H22N2O3
IUPAC Name
4-[2,5-bis(4-hydroxyphenyl)-4-propylpyrazol-3-yl]phenol
Canonical SMILES
CCCC1=C(N(N=C1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
InChI
InChI=1S/C24H22N2O3/c1-2-3-22-23(16-4-10-19(27)11-5-16)25-26(18-8-14-21(29)15-9-18)24(22)17-6-12-20(28)13-7-17/h4-15,27-29H,2-3H2,1H3
InChIKey
IOTXSIGGFRQYKW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5040063
ChEBI ID
CHEBI:64110
CAS Number
263717-53-9
TTD ID
D0Y8UF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor (ESR) TTZAYWL ESR1_HUMAN Agonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Apolipoprotein D (APOD) OTT77XW8 APOD_HUMAN Gene/Protein Processing [3]
Apoptosis regulator Bcl-2 (BCL2) OT9DVHC0 BCL2_HUMAN Gene/Protein Processing [4]
Cytochrome P450 1A1 (CYP1A1) OTE4EFH8 CP1A1_HUMAN Gene/Protein Processing [3]
Delta(24)-sterol reductase (DHCR24) OTP301JW DHC24_HUMAN Gene/Protein Processing [5]
Estrogen receptor (ESR1) OTKLU61J ESR1_HUMAN Gene/Protein Processing [3]
Estrogen receptor beta (ESR2) OTXNR2WQ ESR2_HUMAN Gene/Protein Processing [6]
G1/S-specific cyclin-D1 (CCND1) OT8HPTKJ CCND1_HUMAN Gene/Protein Processing [7]
Heat shock factor protein 1 (HSF1) OTYNJ4KP HSF1_HUMAN Post-Translational Modifications [8]
Hepatocyte nuclear factor 4-alpha (HNF4A) OTY1TOAB HNF4A_HUMAN Gene/Protein Processing [9]
Lysosome-associated membrane glycoprotein 3 (LAMP3) OTN0XL3W LAMP3_HUMAN Gene/Protein Processing [10]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 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. (Ligand id: 2819).
2 Conformational changes and coactivator recruitment by novel ligands for estrogen receptor-alpha and estrogen receptor-beta: correlations with biological character and distinct differences among SRC coactivator family members. Endocrinology. 2000 Oct;141(10):3534-45.
3 Morphologic effects of estrogen stimulation on 3D MCF-7 microtissues. Toxicol Lett. 2016 Apr 25;248:1-8.
4 Estradiol downregulates miR-21 expression and increases miR-21 target gene expression in MCF-7 breast cancer cells. Nucleic Acids Res. 2009 May;37(8):2584-95. doi: 10.1093/nar/gkp117. Epub 2009 Mar 5.
5 Estrogen and selective estrogen receptor modulators exert neuroprotective effects and stimulate the expression of selective Alzheimer's disease indicator-1, a recently discovered antiapoptotic gene, in human neuroblast long-term cell cultures. J Clin Endocrinol Metab. 2005 Mar;90(3):1775-82.
6 The Ah receptor inhibits estrogen-induced estrogen receptor beta in breast cancer cells. Biochem Biophys Res Commun. 2004 Jul 16;320(1):76-82. doi: 10.1016/j.bbrc.2004.05.132.
7 Cadmium promotes breast cancer cell proliferation by potentiating the interaction between ERalpha and c-Jun. Mol Endocrinol. 2010 May;24(5):981-92. doi: 10.1210/me.2009-0410. Epub 2010 Mar 10.
8 17-Estradiol Activates HSF1 via MAPK Signaling in ER-Positive Breast Cancer Cells. Cancers (Basel). 2019 Oct 11;11(10):1533. doi: 10.3390/cancers11101533.
9 The effect of estrogen compounds on human embryoid bodies. Reprod Sci. 2013 Jun;20(6):661-9. doi: 10.1177/1933719112462630. Epub 2012 Nov 26.
10 Epigenetic influences of low-dose bisphenol A in primary human breast epithelial cells. Toxicol Appl Pharmacol. 2010 Oct 15;248(2):111-21.