Basic information
- CAS
147318-81-8- Standard SMILES
CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C- InChIKey
NJBBLOIWMSYVCQ-VZTVMPNDSA-N- Molecular formula
- C33H41N5O6S2
- Average molar mass
- 667.8 g/mol
- Monoisotopic mass
- 667.24982639
Overview
Kynostatin 272 is a peptide.
Names & identifiers
- Preferred name
- Kynostatin 272
- IUPAC
- (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
- English name
- kynostatin 272
- Molecular formula
- C33H41N5O6S2
- Molecular weight
- 667.84
Names & synonyms
Kynostatin 272kni-272147318-81-8MUL0OE3YBFKYNOSTATINKynostatin-272NSC651714NSC-6517144-Thiazolidinecarboxamide, N-(1,1-dimethylethyl)-3-(2-hydroxy-3-((2-(((5-isoquinolinyloxy)acetyl)amino)-3-(methylthio)-1-oxopropyl)amino)-1-oxo-4-phenylbutyl)-, (4R-(3(2S*,3S*(R*)),4R*))-DTXSID90933095KNI 272RefChem:151606
Show more names
KNI272(R)-N-(tert-butyl)-3-((2S,3S)-2-hydroxy-3-((R)-2-(2-(isoquinolin-5-yloxy)acetamido)-3-(methylthio)propanamido)-4-phenylbutanoyl)thiazolidine-4-carboxamide4-Thiazolidinecarboxamide, N-(1,1-dimethylethyl)-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-[[(5-isoquinolinyloxy)acetyl]amino]-3-(methylthio)-1-oxopropyl]amino]-1-oxo-4-phenylbutyl]-, (4R)-kynostatin-272|(R)-N-tert-butyl-3-[(2S,3S)-3-[(S)-2-(5-isoquinolinyloxyacetyl)aMino-3-Methylthiopropionyl]aMino-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxaMide|KNI-272|(R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(R)-2-(5-isoquinolyl oxy-acetyl)aM
DTXCID9013617674-Thiazolidinecarboxamide, N-(1,1-dimethylethyl)-3-(2-hydroxy-3-((2-(((5-isoquinolinyloxy)acetyl)amino)-3-(methylthio)-1-oxopropyl)amino)-1-oxo-4-phenylbutyl)-,(4R-(3(2S*, 3S*(R*)),4R*))iQoa-Mta-Apns-Thz-NH-tBu(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide(4r)-n-tert-butyl-3-[(2s,3s)-2-hydroxy-3-({n-[(isoquinolin-5-yloxy)acetyl]-s-methyl-l-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide5Isoquinoline-O-CH2-CO-Mta-(2S,3S)-AHPBA-Thz-NH-tBu(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-[[2-(5-isoquinolyloxy)acetyl]amino]-3-methylsulfanyl-propanoyl]amino]-4-phenyl-butanoyl]thiazolidine-4-carboxamideKNI
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 201 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 14
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,040
Physicochemical properties
- Boiling point
- 1045.3 · 1045.3±65.0 °C(Predicted)
- Density
- 1.1345 · 1.1345 (rough estimate)
- refractive index
- 1.646 · 1.6460 (estimate)
- pka
- 12.44 · 12.44±0.46(Predicted)
- Water Solubility
- 4.2 mg/L · 4.2mg/L(25 ºC)
- FDA UNII
- 0 OE3YBF · MUL0OE3YBF
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Inhibitors of HIV PROTEASE, an enzyme required for production of proteins needed for viral assembly.
Agents used to treat AIDS and/or stop the spread of the HIV infection. These do not include drugs used to treat symptoms or opportunistic infections associated with AIDS.
Applications
UsesKynostatin 272 (KNI 272) is a potent HIV protease inhibitor. Kynostatin 272 inhibits the activity of the HIV protease by simulating the substrate transition state of the HIV protease, thus preventing a key step in the replication of the HIV virus. Kynostatin 272 provides an important research foundation for the development of drugs for HIV and AIDS[1][2].
Suppliers5 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
山东子易医药有限公司13173053288 · [email protected]
Additional notes
DefinitionChEBI: Kynostatin 272 is a peptide.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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