Jnj-7706621

HCID 5330790CAS 443797-96-4

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기본 정보

표준 SMILES: Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F
InChIKey: KDKUVYLMPJIGKA-UHFFFAOYSA-N
분자식: C15H12F2N6O3S
평균 분자량: 394.4 g/mol
단동위원소 질량: 394.06596568

개요

4-[[5-amino-1-[(2,6-difluorophenyl)-oxomethyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is a sulfonamide.

이름 및 식별자

우선 이름: Jnj-7706621
IUPAC: 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
영어명: JNJ-7706621
분자식: C15H12F2N6O3S
분자량: 394.36

이름 및 동의어

443797-96-4JNJ-77066214-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamideAurora Kinase/Cdk InhibitorJNJ-77066274GK72DON8DTXSID40416207Benzenesulfonamide, 4-((5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl)amino)-4-((5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl)amino)benzenesulfonamideBenzenesulfonamide, 4-[[5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino]-RefChem:150556DTXCID70367056

이름 더 보기

CS-409JNJ-7706621 ，S1249JNJ-7706621 USP/EP/BPJNJ 7706621JNJ-7706621, 10 mM in DMSOJNJ-7706621 JNJ7706621 Aurora Kinase Cdk InhibitorAurora Kinase/Cdk Inhibitor - CAS 443797-96-4 - Calbiochem

1H-1,2,4-TRIAZOLE-3,5-DIAMINE, N3-(4-(AMINOSULFONYL)PHENYL)-1-(2,6-DIFLUOROBENZOYL)-4-((5-AMINO-1-(2,6-DIFLUOROBENZOYL)-1H-(1,2,4)TRIAZOL-3-YL)AMINO)BENZENESULFONAMIDEJNJ77066214-((5-Amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl)amino)benzenesulfonamide4-[[5-Amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino]benzenesulfonamideRWJ-3872524-({5-Amino-1-[(2,6-Difluorophenyl)carbonyl]-1h-1,2,4-Triazol-3-Yl}amino)benzenesulfonamideMFCD11100270CHEMBL191003

데이터베이스 식별자

CAS: 443797-96-4
PubChem CID: 5330790
DTXSID: DTXSID40416207
ChEMBL: CHEMBL191003
ChEBI: CHEBI:94506
UNII: 74GK72DON8
Nikkaji: J2.856.873H

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 154 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 10
회전 가능 결합 수: 4
무거운 원자 수: 27
형식 전하: 0
복잡도: 630

실험 및 물리화학적 성질

LogP1.87

물리화학적 성질

녹는점: 149 · 149-155℃
끓는 점: 676.6 · 676.6±65.0 °C(Predicted)
밀도: 1.71 · 1.71
저장 조건: 2 C · +2C to +8C
용해도: 15 mg/ml의 · 15mg/ml의 DMSO에 용해됨
물리적 상태: 흰색 고체
산도 계수 (pKa): 9.8 · 9.80±0.12(Predicted)
색상: White to off-white
InChI: 1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)
InChIKey: KDKUVYLMPJIGKA-UHFFFAOYSA-N
SMILES: Fc1c(c(ccc1)F)C(=O)N2NC(=NC2=N)Nc3ccc(cc3)[S](=O)(=O)N

안전 및 규제

안전 데이터

wgk: WGK 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

개요JNJ-7706621 is a dual inhibitor of cyclin-dependent kinases (CDKs) and Aurora kinases. It potently inhibits Cdk1/cyclin B, Cdk2/cyclin A, Cdk2/cyclin E, Cdk3/cyclin E, Cdk4/cyclin D1, Cdk6/cyclin D1, Aurora A, and Aurora B in vitro (IC50s = 9, 4, 3, 58, 253, 175, 11, and 15 nM, respectively). It shows selectivity for these enzymes over a panel of other receptors and kinases, although it exhibits submicromolar inhibition of VEGF and FGF receptors, as well as GSK3β. JNJ-7706621 blocks the growth of a large variety of cancer cell lines (IC50 values range from 112 to 514 nM), with lower potency against normal cells (IC50 values between 3.67 and 5.42 μM). It induces the regression of A375 melanoma human tumor xenografts in mice. JNJ-7706621 is a substrate for the ATP-binding cassette transporter G2, also known as breast cancer resistance protein.

용도JNJ-770662 is a broad spectrum inhibitor of cyclin-dependent kinases and aurora kinases including CDK1/Cyclin B, CDK2/Cyclin A, CDK2/Cyclin E, Aurora-A and Aurora-B. JNJ-770662 has been shown to induce growth suppression and mitotic defects, these results suggest that JNJ-7706621 could be useful for cell cycle analysis and therapy of various cancers, including Ewing''s sarcoma.