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BAY-6035

CAT: 0013-GTR19171029-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19171029-05Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BAY-6035
CAS Number
2247890-13-5
Product Name Alternative
HistoneMethyltransferase, Histone Methyltransferase, Inhibitor, MEKK2, methylation, inhibit, BAY6035, BAY-6035, BAY 6035, SMYD3
Field of Research
Epigenetics & Chromatin, Signal Transduction
Purity
99.39% (May vary between batches)
Solubility
DMSO:100 mg/mL (252.22 mM)
Smiles
C[C@H]1CC (=O) Nc2cc (ccc2N1C (=O) N1CC2CC2C1) C (=O) NCCC1CC1
Molecular Formula
C22H28N4O3
Molecular Weight
396.48
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S)-1-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CAS Number2247890-13-5
PubChem CID137499231
IUPAC Name(2S)-1-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
Molecular FormulaC22H28N4O3
Molecular Weight396.5
XLogP1.8
Topological Polar Surface Area81.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity684
SMILES
C[C@H]1CC(=O)NC2=C(N1C(=O)N3CC4CC4C3)C=CC(=C2)C(=O)NCCC5CC5
InChI
InChI=1S/C22H28N4O3/c1-13-8-20(27)24-18-10-15(21(28)23-7-6-14-2-3-14)4-5-19(18)26(13)22(29)25-11-16-9-17(16)12-25/h4-5,10,13-14,16-17H,2-3,6-9,11-12H2,1H3,(H,23,28)(H,24,27)/t13-,16?,17?/m0/s1
InChIKey
CKFRXCBNKKOFGO-IGEOTXOUSA-N
Chemical Structure
2D Structure
2D structure of (2S)-1-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CAS: 2247890-13-5
CID: 137499231
Formula: C22H28N4O3
MW: 396.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.5
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass396.21614077
Monoisotopic Mass396.21614077
Topological Polar Surface Area81.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity684
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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