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123B9

CAT: 0931-TP2771-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TP2771-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2225868-19-7
Target
Ephrin Receptor
Related Pathways
Tyrosine Kinase/Adaptors
Bioactivity
123B9 is a tumor-homing agent characterized as a potent and selective agonist for EphA2 with a dissociation constant (Kd) of 4.0 μM. It specifically targets the ligand-binding domain of the EphA2 tyrosine kinase receptor. Notably, 123B9 does not significantly inhibit the ligand-binding domains of closely related receptors EphA3 and EphA4.
Smiles
C([C@H](CC1=CC=C(O)C=C1)NC([C@@H](NC([C@@H](NC(COC2=CC(Cl)=C(F)C=C2)=O)CO)=O)C)=O)(=O)N3[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N4[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N)=O)CO)=O)CCO)=O)CCCC)=O)CCC4)[C@@H](C)C)=O)CO)=O)CC(O)=O)=O)CCC3
Molecular Formula
C58H82ClFN12O20
Molecular Weight
1321.79
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(3S)-4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CAS Number2225868-19-7
PubChem CID145969463
IUPAC Name(3S)-4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
Molecular FormulaC58H82ClFN12O20
Molecular Weight1321.8
XLogP-1.7
Topological Polar Surface Area493
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count21
Rotatable Bond Count36
Heavy Atom Count92
Formal Charge0
Complexity2570
SMILES
CCCC[C@@H](C(=O)N[C@@H](CCO)C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)COC4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C58H82ClFN12O20/c1-5-6-9-36(50(83)64-37(18-21-73)51(84)68-40(25-74)48(61)81)65-55(88)44-11-8-20-72(44)58(91)47(29(2)3)70-54(87)42(27-76)69-52(85)38(24-46(79)80)66-56(89)43-10-7-19-71(43)57(90)39(22-31-12-14-32(77)15-13-31)67-49(82)30(4)62-53(86)41(26-75)63-45(78)28-92-33-16-17-35(60)34(59)23-33/h12-17,23,29-30,36-44,47,73-77H,5-11,18-22,24-28H2,1-4H3,(H2,61,81)(H,62,86)(H,63,78)(H,64,83)(H,65,88)(H,66,89)(H,67,82)(H,68,84)(H,69,85)(H,70,87)(H,79,80)/t30-,36-,37-,38-,39-,40-,41-,42-,43-,44-,47-/m0/s1
InChIKey
ZXZGKHQTGOWDLQ-PEGXCLLXSA-N
Chemical Structure
2D Structure
2D structure of (3S)-4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CAS: 2225868-19-7
CID: 145969463
Formula: C58H82ClFN12O20
MW: 1321.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1321.8
XLogP3-1.7
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count21
Rotatable Bond Count36
Exact Mass1320.5440889
Monoisotopic Mass1320.5440889
Topological Polar Surface Area493 Ų
Heavy Atom Count92
Formal Charge0
Complexity2570
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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