Ro 314724
Basic information
- CAS
112105-54-1- Standard SMILES
CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C- InChIKey
XKRONJXEXGFBRZ-ZNMIVQPWSA-N- Molecular formula
- C19H35N3O6
- Average molar mass
- 401.5 g/mol
- Monoisotopic mass
- 401.25258584
Overview
structure given in first source
Names & identifiers
- Preferred name
- Ro 314724
- IUPAC
- ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate
- English name
- Ro 314724
- Molecular formula
- C19H35N3O6
- Molecular weight
- 401.5
Names & synonyms
Ro 314724112105-54-1ro-314724ro 31-4724RefChem:389472[[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEUCINYL]-ALANINE ETHYL ESTERRo-31-4724CHEMBL92608ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoateRO314724orb1738060DTXSID70920665
Show more names
L-Alanine, N-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methyl-1-oxopentyl]-L-leucyl-, ethyl ester
BDBM50146631DB08482(R)-N-(N-(2-(2-(Hydroxyamino)-2-oxoethyl)-4-methyl-1-oxopentyl)-L-leucyl)-L-alanine ethyl esterRO4NS00069224Q27097686ethyl N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-alaninate(2R)-N~1~-[(2S)-1-{[(2S)-1-Ethoxy-1-oxopropan-2-yl]imino}-1-hydroxy-4-methylpentan-2-yl]-N~4~-hydroxy-2-(2-methylpropyl)butanediimidic acid
Database identifiers
- CAS
112105-54-1- PubChem CID
- 5487313
- DTXSID
DTXSID70920665
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 13
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 536
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Density
- 1.106 · 1.106±0.06 g/cm3(Predicted)
- pka
- 9.17 · 9.17±0.20(Predicted)
Chemistry & industry
Applications
DescriptionRO314724 is a HDAC inhibitor. RO314724 is also a a reversible, tightly binding, MMP inhibitor with a Ki of 26 nm. Matrix metalloproteinases (MMPs) belong to the key enzymes of the proteolytic destruction of cartilage matrix during chronic rheumatic diseases. Ro314724 displayed MMP-proteoglycanase inhibitory activity both in vitro and ex vivo and proved to be not harmful to the morphology, viability and proteoglycan biosynthesis of bovine articular cartilage explants.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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