6-Cyano-N-[(1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(1-ethylpropyl)-1H-indole-4-carboxamide
Basic information
- CAS
1418308-27-6- Standard SMILES
CCC(CC)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C#N)cc21- InChIKey
PFHDWRIVDDIFRP-UHFFFAOYSA-N- Molecular formula
- C23H26N4O2
- Average molar mass
- 390.5 g/mol
- Monoisotopic mass
- 390.20557608
Names & identifiers
- Preferred name
- 6-Cyano-N-[(1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(1-ethylpropyl)-1H-indole-4-carboxamide
- IUPAC
- 6-cyano-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-pentan-3-ylindole-4-carboxamide
- English name
- EI1
- Molecular formula
- C23H26N4O2
- Molecular weight
- 390.48
Names & synonyms
1418308-27-66-Cyano-N-[(1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(1-ethylpropyl)-1H-indole-4-carboxamide6-cyano-n-((1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl)-1-(1-ethylpropyl)-1h-indole-4-carboxamideRefChem:308161EI16-Cyano-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-(pentan-3-yl)-1H-indole-4-carboxamide6-cyano-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-pentan-3-ylindole-4-carboxamideKB-145943GTPL7013SCHEMBL161978436-cyano-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-1-(pentan-3-yl)-1H-indole-4-carboxamide2392AH
Show more names
CS-2378EI 1EI1 ，S7611EI1 USP/EP/BPEI-1EI 1EI1 (KB145943Ezh2 inhibitorEI1, 10 mM in DMSO
MFCD25976740Ezh2 inhibitor EI1EI1; Ezh2 inhibitororb1223315orb1300728PFHDWRIVDDIFRP-UHFFFAOYSA-NDTXSID101111134GLXC-04158
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 86.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 771
Physicochemical properties
- Boiling point
- 675.9 · 675.9±55.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- solubility
- 2 O; · insoluble in H2O; insoluble in EtOH; ≥19.5 mg/mL in DMSO
- form
- Powder
- pka
- 11.88 · 11.88±0.10(Predicted)
- color
- White to off-white
- InChI
- 1S/C23H26N4O2/c1-5-17(6-2)27-8-7-18-19(10-16(12-24)11-21(18)27)22(28)25-13-20-14(3)9-15(4)26-23(20)29/h7-11,17H,5-6,13H2,1-4H3,(H,25,28)(H,26,29)
- InChIKey
- PFHDWRIVDDIFRP-UHFFFAOYSA-N
- SMILES
- [nH]1[c](c(c(cc1C)C)CNC(=O)c2c3c([n](cc3)C(CC)CC)cc(c2)C#N)=O
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319
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
- wgk
- WGK 2
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332-H315-H319
- Precautionary statements
- P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312
Chemistry & industry
Applications
DescriptionEZH2 is a histone methyltransferase and its activation leads to alteration in cell cycle regulation, proliferation, and cancer progression [65]. High expression and mutation of EZH2 are in a variety of malignancies and usually portend for a poor prognosis.
UsesEI1 (KB-145943) is a potent and selectiveEZH2inhibitor withIC50of 15 nM and 13 nM for EZH2 (WT) and EZH2 (Y641F), respectively.
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