Upamostat
Basic information
- CAS
1191101-18-4- Standard SMILES
CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N\O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1- InChIKey
HUASEDVYRABWCV-NDEPHWFRSA-N- Molecular formula
- C32H47N5O6S
- Average molar mass
- 629.8 g/mol
- Monoisotopic mass
- 629.32470541
Overview
Upamostat has been used in trials studying the treatment of Pancreatic Cancer.
Names & identifiers
- Preferred name
- Upamostat
- IUPAC
- ethyl 4-[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate
- English name
- Upamostat
- Molecular formula
- C32H47N5O6S
- Molecular weight
- 629.81
Names & synonyms
UpamostatMesupron1191101-18-4S5M7KW6U171-Piperazinecarboxylic acid, 4-((2S)-3-(3-((E)-amino(hydroxyimino)methyl)phenyl)-1-oxo-2-(((2,4,6-tris(1-methylethyl)phenyl)sulfonyl)amino)propyl)-, ethyl esterETHYL 4-((2S)-3-(3-((E)-N'-HYDROXYCARBAMIMIDOYL)PHENYL)-2-(2,3,5-TRI(PROPAN-2-YL)BENZENESULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBOXYLATEEthyl 4-((2S)-3-{3-((E)-N'-hydroxycarbamimidoyl)phenyl)-2-(2,3,5-tri(propan-2-yl)benzenesulfonamido)propanoyl)piperazine-1-carboxylateupamostatumDTXSID801337307RefChem:193154DTXCID501767707ethyl 4-((2S)-3-(3-((E)-N'-hydroxycarbamimidoyl)phenyl)-2-(2,4,6-tris(propan-2-yl)benzenesulfonamido)propanoyl)piperazine-1-carboxylate
Show more names
1-Piperazinecarboxylic acid, 4-[(2S)-3-[3-[(E)-amino(hydroxyimino)methyl]phenyl]-1-oxo-2-[[[2,4,6-tris(1-methylethyl)phenyl]sulfonyl]amino]propyl]-, ethyl ester
ethyl 4-((2S)-3-(3-((1E)-((hydroxyamino)imino)methyl)phenyl)-2-(2,4,6-tris(propan-2-yl)benzenesulfonamido)propanoyl)piperazine-1-carboxylateUpamostat [INN]ethyl 4-[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylateUNII-S5M7KW6U17UPAMOSTAT [WHO-DD]orb3181766CHEMBL4206119SCHEMBL20669283
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 163 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 12
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,070
Physicochemical properties
- Boiling point
- 761.3 · 761.3±70.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- 6.99 · 6.99±0.69(Predicted)
- FDA UNII
- 5 M7KW6U17 · S5M7KW6U17
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Compound notes
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