Details of the Drug

General Information of Drug (ID: DMBHKAV)

Drug Name

PHTPP

Synonyms

805239-56-9; 4-[2-PHENYL-5,7-BIS(TRIFLUOROMETHYL)PYRAZOLO[1,5-A]PYRIMIDIN-3-YL]PHENOL; 4-(2-phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol; CHEMBL191066; GTPL3461; SCHEMBL15556029; Pyrazolo[1,5-a]pyrimidine, 2a; CTK8F1047; BDBM19452; CHEBI:93344; DTXSID10458573; AOB5403; MolPort-023-276-532; HMS3269L05; PHTPP, > BCP29119; ZINC13584996; AKOS024457227; NCGC00167819-01; HY-103456; RT-015048; B7144; CS-0027927; BRD-K76568384-001-01-4

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

423.3

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C20H11F6N3O
IUPAC Name: 4-[2-phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol
Canonical SMILES: C1=CC=C(C=C1)C2=NN3C(=CC(=NC3=C2C4=CC=C(C=C4)O)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C20H11F6N3O/c21-19(22,23)14-10-15(20(24,25)26)29-18(27-14)16(11-6-8-13(30)9-7-11)17(28-29)12-4-2-1-3-5-12/h1-10,30H
InChIKey: AEZPAUSGTAHLOQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11201035
ChEBI ID: CHEBI:93344
CAS Number: 805239-56-9
TTD ID: D02WRU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Estrogen receptor beta (ESR2)	TTOM3J0	ESR2_HUMAN	Antagonist	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Dynamin-1-like protein (DNM1L)	OTXK1Q1G	DNM1L_HUMAN	Post-Translational Modifications	[3]
Serine/threonine-protein phosphatase 2B catalytic subunit beta isoform (PPP3CB)	OTEGNEHW	PP2BB_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Estrogen receptor beta (ESR2)	DTT	ESR2	2.09E-01	-0.06	-0.17

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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: 3461).
2	Structure-guided optimization of estrogen receptor binding affinity and antagonist potency of pyrazolopyrimidines with basic side chains. J Med Chem. 2007 Jan 25;50(2):399-403.
3	Low doses of BPF-induced hypertrophy in cardiomyocytes derived from human embryonic stem cells via disrupting the mitochondrial fission upon the interaction between ER and calcineurin A-DRP1 signaling pathway. Cell Biol Toxicol. 2022 Jun;38(3):409-426. doi: 10.1007/s10565-021-09615-y. Epub 2021 May 22.