Zaurategrast
Basic information
- CAS
455264-31-0- Standard SMILES
O=C(O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2- InChIKey
KYHVWHYLKOHLKA-FQEVSTJZSA-N- Molecular formula
- C26H25BrN4O3
- Average molar mass
- 521.4 g/mol
- Monoisotopic mass
- 520.111
Overview
Zaurategrast is a small molecule drug. Zaurategrast has a monoisotopic molecular weight of 520.11 Da.
Names & identifiers
- Preferred name
- Zaurategrast
- IUPAC
- (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid
- English name
- N-(2-Bromo-3-oxospiro[3.5]non-1-en-1-yl)-4-(2,7-naphthyridin-1-ylamino)-L-phenylalanine
- Molecular formula
- C26H25BrN4O3
- Molecular weight
- 521.41
Names & synonyms
ZaurategrastZaurategrast [INN]UNII-06A0IC74I3CT-775806A0IC74I3CT7758(2S)-2-((2-Bromo-3-oxospiro(3.5)non-1-en-1-yl)amino)-3-(4-((2,7-naphthyridin-1-yl)amino)phenyl)propanoic acid(2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acidZAURATEGRAST [WHO-DD](S)-3-(4-((2,7-Naphthyridin-1-yl)amino)phenyl)-2-((2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino)propanoic acidDTXSID90196547N-(2-Bromo-3-oxospiro[3.5]non-1-en-1-yl)-4-(2,7-naphthyridin-1-ylamino)-L-phenylalanine
Show more names
CDP323CDP-323CDP 323Zaurategrast (CDP323)Zaurategrast (CT7758)CDP-323CDP 323CDP323L-Phenylalanine, N-(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)-4-(2,7-naphthyridin-1-ylamino)-
L-PHENYLALANINE, N-(2-BROMO-3-OXOSPIRO(3.5)NON-1-EN-1-YL)-4-(2,7-NAPHTHYRIDIN-1-YLAMINO)-N-(2-BROMO-3-OXOSPIRO(3.5)NON-1-EN-1-YL)-4-(2,7-NAPHTHYRIDIN-1-YLAMINO)-L-PHENYLALANINEzaurategrastum(2S)-2-((2-bromo-3-oxospiro(3.5)non-1-en-1-yl)amino)-3-(4-(2,7-naphthyridin-1-ylamino)phenyl)propanoic acid(S)-3-(4-((2,7-NAPHTHYRIDIN-1-YL)AMINO)PHENYL)-2-((2-BROMO-3-OXOSPIRO(3.5)NON-1-EN-1-YL)AMINO)PROPANOIC ACIDRefChem:195876DTXCID30119038630-608-7
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 804
Physicochemical properties
- Boiling point
- 714.2 · 714.2±60.0 °C(Predicted)
- Density
- 1.53 · 1.53
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 100 mg/mL · DMSO : 100 mg/mL (191.79 mM; Need ultrasonic)
- form
- Powder
- pka
- 3.96 · 3.96±0.10(Predicted)
- color
- Light yellow to yellow
- FDA UNII
- 6 A0IC74I3 · 06A0IC74I3
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Warning
- Hazard statements
- 361 · H361
- Precautionary statements
- 201 · P201-P202-P281-P308+P313-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesRepr. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- Hazard statements
- H361
- Precautionary statements
- P201-P202-P281-P308+P313-P405-P501
Chemistry & industry
Applications
UsesZaurategrast (CT7758) is a potent and oral-effective α4-integrin inhibitor[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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