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: CHEMBL441282
CAS Number: 263717-53-9
TTD ID: D0Y8UF

Drug-Molecule Activity Atlas (DMA)^NEW

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Drug Pharmacogenomic Perturbation (DPP)^NEW

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Drug ADMET Endpoint Profile (DAE)^NEW

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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]
Heat shock factor protein 1 (HSF1)	OTYNJ4KP	HSF1_HUMAN	Post-Translational Modifications	[4]
Lysosome-associated membrane glycoprotein 3 (LAMP3)	OTN0XL3W	LAMP3_HUMAN	Gene/Protein Processing	[5]
Myc proto-oncogene protein (MYC)	OTPV5LUK	MYC_HUMAN	Gene/Protein Processing	[6]
Nuclear respiratory factor 1 (NRF1)	OTOXWNV8	NRF1_HUMAN	Gene/Protein Processing	[7]
Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN (PTEN)	OTOWDUNT	PTEN_HUMAN	Gene/Protein Processing	[8]
Programmed cell death protein 4 (PDCD4)	OTZ6NXUX	PDCD4_HUMAN	Gene/Protein Processing	[8]
Protein DEK (DEK)	OTYCJ5H6	DEK_HUMAN	Gene/Protein Processing	[9]
Steroidogenic acute regulatory protein, mitochondrial (STAR)	OTFEZ5AI	STAR_HUMAN	Gene/Protein Processing	[10]
UDP-glucuronosyltransferase 2B15	OTABTFU2	UDB15_HUMAN	Gene/Protein Processing	[11]

Molecular Interaction Atlas (MIA)

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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	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.
5	Epigenetic influences of low-dose bisphenol A in primary human breast epithelial cells. Toxicol Appl Pharmacol. 2010 Oct 15;248(2):111-21.
6	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.
7	Diesel exhaust particulate extracts inhibit transcription of nuclear respiratory factor-1 and cell viability in human umbilical vein endothelial cells. Arch Toxicol. 2012 Apr;86(4):633-42. doi: 10.1007/s00204-011-0778-y. Epub 2011 Nov 22.
8	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.
9	The DEK oncogene is a target of steroid hormone receptor signaling in breast cancer. PLoS One. 2012;7(10):e46985. doi: 10.1371/journal.pone.0046985. Epub 2012 Oct 10.
10	Bisphenol A stimulates steroidogenic acute regulatory protein expression via an unknown mechanism in adrenal cortical cells. J Cell Biochem. 2019 Feb;120(2):2429-2438. doi: 10.1002/jcb.27574. Epub 2018 Sep 11.
11	Estrogen regulation of the glucuronidation enzyme UGT2B15 in estrogen receptor-positive breast cancer cells. Endocrinology. 2006 Aug;147(8):3843-50.