Basic information
- CAS
805239-56-9- Standard SMILES
Oc1ccc(-c2c(-c3ccccc3)nn3c(C(F)(F)F)cc(C(F)(F)F)nc23)cc1- InChIKey
AEZPAUSGTAHLOQ-UHFFFAOYSA-N- Molecular formula
- C20H11F6N3O
- Average molar mass
- 423.3 g/mol
- Monoisotopic mass
- 423.08063096
Overview
4-[2-phenyl-5,7-bis(trifluoromethyl)-3-pyrazolo[1,5-a]pyrimidinyl]phenol is a member of pyrazoles and a ring assembly.
Names & identifiers
- Preferred name
- Phtpp
- IUPAC
- 4-[2-phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol
- English name
- 4-[2-Phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol
- Molecular formula
- C20H11F6N3O
- Molecular weight
- 423.31
Names & synonyms
PHTPP805239-56-94-[2-PHENYL-5,7-BIS(TRIFLUOROMETHYL)PYRAZOLO[1,5-A]PYRIMIDIN-3-YL]PHENOL4-(2-phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl)phenolNN82CVN36N4-(2-phenyl-5,7-bis(trifluoromethyl)pyrazolo(1,5-a)pyrimidin-3-yl)phenolDTXSID10458573PHTPP cpdRefChem:174011DTXCID00409392Phenol, 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)-
Show more names
4-[2-phenyl-5PHTPP, 10 mM in DMSOPHTPP, ERbeta antagonist5-a]pyrimidin-3-yl]phenol7-bis(trifluoromethyl)pyrazolo[14-[2-PHENYL-5，7-BIS(TRIFLUOROMETHYL)PYRA...Inhibitor,inhibit,Estrogen Receptor/ERR,PHTPP
PHTPP?UNII-NN82CVN36NCHEMBL191066GTPL3461orb1223962orb1302898SCHEMBL15556029BDBM19452
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 2
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 586
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- solubility
- 25 mg/mL · DMSO : 25 mg/mL (59.06 mM; Need ultrasonic)H2O : < 0.1 mg/mL (insoluble)
- form
- powder
- color
- yellow to orange
- 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
- SMILES
- OC(C=C1)=CC=C1C(C(C2=CC=CC=C2)=N3)=C4N3C(C(F)(F)F)=CC(C(F)(F)F)=N4
- FDA UNII
- 82 CVN36N · NN82CVN36N
- UNSPSC Code
- 51111800 · 51111800
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 301 · P301+P310+P330
- RIDADR
- 2811 · UN 2811 6.1 / PGIII
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- wgk
- WGK 3
- ridadr
- UN 2811 6.1 / PGIII
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P301+P310+P330
Chemistry & industry
Applications
DescriptionPHTPP is a pyrazolo[1,5-α]pyrimidine-based ligand that acts as a full antagonist of estrogen ERβ receptors with 36-fold selectivity over ERα. It exhibits no significant agonism on ERα or ERβ. This compound has been used to selectively target ERβ in the study of the opposing effects of hormone therapy on tumors expressing either ER subtype. At 100 pM, PHTPP has been found to enhance SKOV3 and OV2008 ovarian cancer cell growth in in vitro assays.
UsesPHTPP can be used in pharmaceutical combination chemotherapy for treatment of cancer by exploiting estrogen receptor β (ERβ) and TP53 interaction.
Suppliers55 total
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海遐瑞医药科技有限公司+86-021-61551413 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
InvivoChem中国13549236410 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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