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Integrin antagonist 27

CAT: 0804-HY-18668-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-18668-01Size:1 mg
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Description
Integrin antagonist 27 (Compound 27) is a small molecule integrin αvβ3 antagonist with an affinity of 18 nM. Integrin antagonist 27 can be combined with Paclitaxel to selectively target αvβ3-positive metastatic cancer cells. Integrin antagonist 27 is used as an anticancer agent[1].
CAS Number
593274-97-6
UNSPSC
12352005
Target
Integrin
Type
Reference compound
Related Pathways
Cytoskeleton
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/Integrin-Antagonists-27.html
Purity
98.0
Solubility
DMSO : ≥ 100 mg/mL
Smiles
O=C(O)C1=CC=CC(N2C(/C=C(C(N3CC(NC4=CC=C(C)C=C4)=O)=O)\NC3=O)=CC=C2)=C1
Molecular Formula
C24H20N4O5
Molecular Weight
444.44
References & Citations
[1]Dayam R, et al. Discovery of small molecule integrin alphavbeta3 antagonists as novel anticancer agents. J Med Chem. 2006 Jul 27;49 (15) :4526-4534.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Integrin Antagonists 27
CAS Number593274-97-6
PubChem CID6148173
IUPAC Name3-[2-[(Z)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
Molecular FormulaC24H20N4O5
Molecular Weight444.4
XLogP2.5
Topological Polar Surface Area121
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity820
SMILES
CC1=CC=C(C=C1)NC(=O)CN2C(=O)/C(=C/C3=CC=CN3C4=CC=CC(=C4)C(=O)O)/NC2=O
InChI
InChI=1S/C24H20N4O5/c1-15-7-9-17(10-8-15)25-21(29)14-28-22(30)20(26-24(28)33)13-19-6-3-11-27(19)18-5-2-4-16(12-18)23(31)32/h2-13H,14H2,1H3,(H,25,29)(H,26,33)(H,31,32)/b20-13-
InChIKey
BJCKKLXERBMNHP-MOSHPQCFSA-N
Chemical Structure
2D Structure
2D structure of Integrin Antagonists 27
CAS: 593274-97-6
CID: 6148173
Formula: C24H20N4O5
MW: 444.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.4
XLogP32.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass444.14336975
Monoisotopic Mass444.14336975
Topological Polar Surface Area121 Ų
Heavy Atom Count33
Formal Charge0
Complexity820
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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