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123C4

CAT: 0931-TP1561-05Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-TP1561-05Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2034159-30-1
Target
Ephrin Receptor
Related Pathways
Tyrosine Kinase/Adaptors
Purity
0.9894
Bioactivity
123C4 is a potent, selective, and competitive agonist of the receptor tyrosine kinase EPHA4 (Ki=0.65 μM) [1].
Smiles
COc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c2c1
Molecular Formula
C43H47ClN8O6
Molecular Weight
807.34
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-amino-N-((S)-1-(((S)-3-(4-chlorophenyl)-1-(((S)-1-((2-(5-methoxy-1H-indol-3-yl)ethyl)amino)-1-oxo-3-(pyridin-4-yl)propan-2-yl)amino)-1-oxopropan-2-yl)amino)-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl)butanamide
CAS Number2034159-30-1
PubChem CID122661600
IUPAC Name4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide
Molecular FormulaC43H47ClN8O6
Molecular Weight807.3
XLogP4.3
Topological Polar Surface Area216
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count8
Rotatable Bond Count19
Heavy Atom Count58
Formal Charge0
Complexity1330
SMILES
COC1=CC2=C(C=C1)NC=C2CCNC(=O)[C@H](CC3=CC=NC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@H](CC5=CNC6=C5C=C(C=C6)O)NC(=O)CCCN
InChI
InChI=1S/C43H47ClN8O6/c1-58-32-9-11-36-34(23-32)28(24-48-36)14-18-47-41(55)37(20-27-12-16-46-17-13-27)51-42(56)38(19-26-4-6-30(44)7-5-26)52-43(57)39(50-40(54)3-2-15-45)21-29-25-49-35-10-8-31(53)22-33(29)35/h4-13,16-17,22-25,37-39,48-49,53H,2-3,14-15,18-21,45H2,1H3,(H,47,55)(H,50,54)(H,51,56)(H,52,57)/t37-,38-,39-/m0/s1
InChIKey
SRCCZHZOKZJHOK-IGMOWHQGSA-N
Chemical Structure
2D Structure
2D structure of 4-amino-N-((S)-1-(((S)-3-(4-chlorophenyl)-1-(((S)-1-((2-(5-methoxy-1H-indol-3-yl)ethyl)amino)-1-oxo-3-(pyridin-4-yl)propan-2-yl)amino)-1-oxopropan-2-yl)amino)-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl)butanamide
CAS: 2034159-30-1
CID: 122661600
Formula: C43H47ClN8O6
MW: 807.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight807.3
XLogP34.3
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count8
Rotatable Bond Count19
Exact Mass806.3307089
Monoisotopic Mass806.3307089
Topological Polar Surface Area216 Ų
Heavy Atom Count58
Formal Charge0
Complexity1330
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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