Ce-245677
Basic information
- CAS
717899-97-3- Standard SMILES
COc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1NC(=O)Nc1ccc(Cl)cc1Cl- InChIKey
VFCRSIORGUNNGT-UHFFFAOYSA-N- Molecular formula
- C24H22Cl2N6O3
- Average molar mass
- 513.4 g/mol
- Monoisotopic mass
- 512.113044
Names & identifiers
- Preferred name
- Ce-245677
- IUPAC
- 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(2,4-dichlorophenyl)urea
- English name
- CE-245677 (CE245677)
- Molecular formula
- C24H22Cl2N6O3
- Molecular weight
- 513.38
Names & synonyms
CE-245677717899-97-3UNII-GMH17J9LHLGMH17J9LHLCE 245677 [WHO-DD]1-(5-(4-Amino-7-isopropyl-pyrrolo(2,3-d)pyrimidine-5-carbonyl)-2-methoxy-phenyl)-3-(2,4-dichlorophenyl)ureaCe 245677Urea, N-(5-((4-amino-7-(1-methylethyl)-7H-pyrrolo(2,3-d)pyrimidin-5-yl)carbonyl)-2-methoxyphenyl)-N'-(2,4-dichlorophenyl)-1-[5-(4-amino-7-isopropyl-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxy-phenyl]-3-(2,4-dichlorophenyl)ureaRefChem:1241561-(5-(4-amino-7-isopropyl-7H-pyrrolo[2,3-d]-pyrimidine-5-carbonyl)-2-methoxyphenyl)-3-(2,4-dichlorophenyl)ureaC24H22Cl2N6O3
Show more names
CE-245677 (CE245677)CE-245677, 10 mM in DMSOInhibitor,CE-245677,CE 245677,Tropomyosin related kinase receptor,Trk Receptor,CE245677,inhibit1-(5-(4-Amino-7-isopropyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl)-3-(2,4-dichlorophenyl)ureaUrea, N-[5-[[4-amino-7-(1-methylethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]carbonyl]-2-methoxyphenyl]-N'-(2,4-dichlorophenyl)-
orb1308468SCHEMBL1940683CHEMBL3910075SCHEMBL29392014VFCRSIORGUNNGT-UHFFFAOYSA-NSDB89997AKOS0376492271-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(2,4-dichlorophenyl)urea
Database identifiers
- CAS
717899-97-3- PubChem CID
- 16048643
- ChEMBL
CHEMBL3910075- UNII
- GMH17J9LHL
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 761
Physicochemical properties
- Boiling point
- 646.7 · 646.7±55.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- solubility
- 125 · DMSO:125.0(Max Conc. mg/mL);243.48(Max Conc. mM)
- pka
- 12.54 · 12.54±0.70(Predicted)
- form
- Solid
- color
- White to off-white
- FDA UNII
- 17 J9LHL · GMH17J9LHL
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesCE-245677 is a potent reversible inhibitor of Tie2 and TrkA/B kinases with a cellular IC50s of 4.7 and 1 nM.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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