TPBM is a potent estrogen receptor α (ERα) inhibitor with an IC50 value of 9 μM for 17β-estradiol (E2)-ERα. TPBM reduces E2·ERα recruitment to an endogenous estrogen-responsive gene. TPBM inhibits E2-dependent growth of ERα-positive cancer cells (IC50=5 μM). TPBM is not toxic to cells and does not affect estrogen-independent cell growth.

사양

동의어

사양 및 순도

≥97%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥97%

이름과 식별자

Pubchem Sid

528767428

정식 스마일

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CSCC3=CC=CC=C3

IUPAC Name

8-(benzylsulfanylmethyl)-1,3-dimethyl-7H-purine-2,6-dione

InChIKey

FEHAMBYTUPDFJE-UHFFFAOYSA-N

INCHI

1S/C15H16N4O2S/c1-18-13-12(14(20)19(2)15(18)21)16-11(17-13)9-22-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,16,17)

이성체 SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CSCC3=CC=CC=C3

WGK 독일

PubChem CID

262425

분자량

316.38

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고급 데이터

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - 분류 Imidazopyrimidines
    - Subclass Purines and purine derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
분류	Imidazopyrimidines
Subclass	Purines and purine derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Xanthines
Alternative Parents	6-oxopurines Alkaloids and derivatives Pyrimidones Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Imidazoles Ureas Lactams Sulfenyl compounds Azacyclic compounds Dialkylthioethers Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Thioether - Dialkylthioether - Azacycle - Sulfenyl compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
설명	This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D 구조

관련 대상(인간)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A498 (42825 Activities)

Lot Number	Certificate Type	날짜	항목
G2622376	Certificate of Analysis	Nov 02, 2024	T345098
G2622377	Certificate of Analysis	Nov 02, 2024	T345098
G2622378	Certificate of Analysis	Nov 02, 2024	T345098
C2511550	Certificate of Analysis	Oct 17, 2024	T345098
C2511553	Certificate of Analysis	Oct 17, 2024	T345098
C2511554	Certificate of Analysis	Oct 17, 2024	T345098
C2511555	Certificate of Analysis	Oct 17, 2024	T345098
C2511558	Certificate of Analysis	Oct 17, 2024	T345098
C2511559	Certificate of Analysis	Oct 17, 2024	T345098
C2511562	Certificate of Analysis	Oct 17, 2024	T345098
C2511563	Certificate of Analysis	Oct 17, 2024	T345098

용해성	Soluble in DMSO: >5 mg/mL
끓는점(°C)	~509.6° C at 760 mmHg (Predicted)
분자량	316.400 g/mol
XLogP3	1.600
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	316.099 Da
Monoisotopic Mass	316.099 Da
Topological Polar Surface Area	94.600 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	441.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

TPBM - ≥97% , CAS No.6466-43-9

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