기본 정보
- CAS
314291-83-3- 표준 SMILES
O=c1c(N=Nc2ccc(CS(=O)(=O)O)cc2)c(-c2ccc(C[N+](=O)[O-])cc2)[nH]n1-c1ccccc1- InChIKey
VIQSBJOMLQLAKC-UHFFFAOYSA-N- 분자식
- C23H19N5O6S
- 평균 분자량
- 493.5 g/mol
- 단동위원소 질량
- 493.10560452
이름 및 식별자
- 우선 이름
- PTP Inhibitor V, PHPS1
- IUPAC
- [4-[[5-[4-(nitromethyl)phenyl]-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid
- 영어명
- PTP Inhibitor V, PHPS1
- 분자식
- C21H15N5O6S
- 분자량
- 465.44
이름 및 동의어
PTP Inhibitor V, PHPS1orb1218179C23H19N5O6SDTXSID50849486PMA29183MFCD01079012AKOS025295138E85232[4-(2-{3-[4-(Nitromethyl)phenyl]-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene}hydrazin-1-yl)phenyl]methanesulfonic acid[4-(2-{3-[4-(Nitromethyl)phenyl]-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene}hydrazinyl)phenyl]methanesulfonic acid[4-[(2Z)-2-[3-[4-(nitromethyl)phenyl]-5-oxo-1-phenyl-pyrazol-4-ylidene]hydrazino]phenyl]methanesulfonic acidPHPS1
이름 더 보기
PHPS1 sodium saltPHPS1, 10 mM in DMSOPHPS1 sodium salt hydratePTP Inhibitor V, PHPS1 - CAS 314291-83-3 - Calbiochem4-(2-(3-(4-Nitrophenyl)-5-oxo-1-phenyl-1H-pyrazol-4(5H)-ylidene)hydrazinyl)benzenesulfonic acidBenzenesulfonic acid, 4-[2-[1,5-dihydro-3-(4-nitrophenyl)-5-oxo-1-phenyl-4H-pyrazol-4-ylidene]hydrazinyl]-4-(2-(3-(4-nitromethylphenyl)-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene) hydrazinyl) phenylmethanesulfonic acidatherosclerosis,kidney,Erk1/2,inhibit,PTP1B,prostate,Shp1,PHPS1,colon,Phosphatase,lung,Shp2,carcinoma,cancer,Inhibitor
데이터베이스 식별자
- CAS
314291-83-3- PubChem CID
- 136240564
- DTXSID
DTXSID50849486
물성
구조 계산 물성
- XLogP
- 3.5
- 극성 표면적
- 166 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 934
물리화학적 성질
- 밀도
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 10 mg/mL, · DMSO: 용해성10mg/mL, 투명(가온)
- 산도 계수 (pKa)
- -2.9 · -2.90±0.40(Predicted)
- 물리적 상태
- 고체
- 색상
- 빨간색
- InChI
- InChI=1S/C21H15N5O6S/c27-21-20(23-22-15-8-12-18(13-9-15)33(30,31)32)19(14-6-10-17(11-7-14)26(28)29)24-25(21)16-4-2-1-3-5-16/h1-13,22H,(H,30,31,32)
- InChIKey
- VIQSBJOMLQLAKC-UHFFFAOYSA-N
- SMILES
- C1(S(O)(=O)=O)=CC=C(NN=C2C(=O)N(C3=CC=CC=C3)N=C2C2=CC=C([N+]([O-])=O)C=C2)C=C1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요PTP Inhibitor V, PHPS1 is a cell-permeable phosphotyrosine mimetic that acts as a reversible, active-site targeting, substrate-competitive inhibitor of SH-PTP2 (Shp-2) (IC50 and Ki = 2.1 and 0.73μM, respectively). PHPS1 inhibits PCPTP1 (ECPTP), PTP1B, SH-PTP1 (Shp1), mycobacterium MptpA only at higher concentrations (IC50 ;= 5.4, 19, 30, and 39 μM, respectively) and exhibits little activity against PTPH1, STEP, PTPN7, PTPRK, GLEPP1, or LAR2 even at concentrations as high as 50 μM. PTP Inhibitor V, PHPS1 has been shown to inhibit Shp-2-dependent cellular signaling and tumor cell colonies formation
용도Phenylhydrazono pyrazolone sulfonate 1 (PHPS1) sodium salt hydrate has been used as a protein-tyrosine phosphatase (shp2) inhibitor to study its effects on bisphenol A (BPA) and nonyl phenol (NP)-induced cell proliferation of MCF7 cell. It has also been used as a shp2 inhibitor to study its pro-atherosclerotic or atheroprotective effect in vivo and in vitro.
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