JNJ-7706621
- Iupac Name：4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
- CAS No.: 443797-96-4
- Molecular Weight：394.36
- Modify Date.: 2022-11-22 20:11
- Introduction:
JNJ-7706621 is a potent aurora kinase inhibitor, and also inhibits CDK1 and CDK2, with IC50s of 9, 3, 11, and 15 nM for CDK1, CDK2, Aurora-A and Aurora-B, respectively.
4-[[5-amino-1-[(2,6-difluorophenyl)-oxomethyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is a sulfonamide.
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1. Names and Identifiers
- 1.1 Name
- JNJ-7706621
- 1.2 Synonyms
4-(5-Amino-1-(2,6-difluorobenzoyl)-1H-[1,2,4]triazol-3-ylamino)-benzenesulfonamide 4-[[5-Amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide 4-[[5-Amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino]benzenesulfonamide JNJ7706621 Aurora Kinase/Cdk Inhibitor Aurora Kinase/Cdk Inhibitor - CAS 443797-96-4 - Calbiochem Benzenesulfonamide, 4-[[5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino]- CS-409 JNJ 7706621 JNJ7706621
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- 1.3 CAS No.
- 443797-96-4
- 1.4 CID
- 5330790
- 1.5 Molecular Formula
- C15H12F2N6O3S (isomer)
- 1.6 Inchi
- 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)
- 1.7 InChIkey
- KDKUVYLMPJIGKA-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC(=C(C(=C1)F)C(=O)N2C(=NC(=N2)NC3=CC=C(C=C3)S(=O)(=O)N)N)F
- 1.9 Isomers Smiles
- C1=CC(=C(C(=C1)F)C(=O)N2C(=NC(=N2)NC3=CC=C(C=C3)S(=O)(=O)N)N)F
2. Properties
- 2.1 Density
- 1.71
- 2.1 Melting point
- 149-155 °C
- 2.1 Boiling point
- 676.6 °C at 760 mmHg
- 2.1 Refractive index
- 1.724 (Predicted)
- 2.1 Flash Point
- 363 °C
- 2.1 PSA
- 154.37000
- 2.1 logP
- 3.65330
- 2.1 Solubility
- Soluble in DMSO at 15mg/ml
- 2.2 Appearance
- Powder
- 2.3 Storage
- Keep Cold. Light Sensitive. Store under Argon.
- 2.4 pKa
- 9.80±0.12(Predicted)
- 2.5 Water Solubility
- Soluble in DMSO at 15mg/ml
- 2.6 StorageTemp
- +2C to +8C
3. Synthesis Route
443797-96-4Total: 7 Synthesis Route
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Literatures:
Lin, Ronghui; Connolly, Peter J.; Huang, Shenlin; Wetter, Steven K.; Lu, Yanhua; Murray, William V.; Emanuel, Stuart L.; Gruninger, Robert H.; Fuentes-Pesquera, Angel R.; Rugg, Catherine A.; Middleton, Steven A.; Jolliffe, Linda K.
Journal of Medicinal Chemistry, 2005 , vol. 48, # 13 p. 4208 - 4211
Yield: null
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Literatures:
Lin, Ronghui; Connolly, Peter J.; Huang, Shenlin; Wetter, Steven K.; Lu, Yanhua; Murray, William V.; Emanuel, Stuart L.; Gruninger, Robert H.; Fuentes-Pesquera, Angel R.; Rugg, Catherine A.; Middleton, Steven A.; Jolliffe, Linda K.
Journal of Medicinal Chemistry, 2005 , vol. 48, # 13 p. 4208 - 4211
Yield: null
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Literatures:
Lin, Ronghui; Connolly, Peter J.; Huang, Shenlin; Wetter, Steven K.; Lu, Yanhua; Murray, William V.; Emanuel, Stuart L.; Gruninger, Robert H.; Fuentes-Pesquera, Angel R.; Rugg, Catherine A.; Middleton, Steven A.; Jolliffe, Linda K.
Journal of Medicinal Chemistry, 2005 , vol. 48, # 13 p. 4208 - 4211
Yield: null
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5. Other Information
- 5.0 Usage
- Aurora Kinase/Cdk Inhibitor 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. It as been shown to induce growth suppression and mitotic defects, these results suggest that Aurora Kinase/Cdk Inhibitor could be useful for cell cycle analysis and therapy of various cancers, including Ewing's sarcoma.
- 5.1 Mesh Entry Terms
- JNJ-7706621
6. Computational chemical data
- Molecular Weight: 394.36g/mol
- Molecular Formula: C15H12F2N6O3S
- Compound Is Canonicalized: True
- XLogP3-AA: 2.4
- Exact Mass: 394.06596576
- Monoisotopic Mass: 394.06596576
- Complexity: 630
- Rotatable Bond Count: 4
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 10
- Topological Polar Surface Area: 154
- Heavy Atom Count: 27
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBzsYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQYQAAADAiB2Agx0YbIEAKqAiVSdHDSABslAoAfiBkAZMiIKDLAnZGEIQh4kQJIyScYiACOAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==
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JNJ-7706621
- Purity:99%Packing: 200kg/bag FOB
- Price: 1.2 USD/kilogram
- Time: 2019/02/23
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8. Realated Product Infomation
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