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Integrin-IN-2

CAT: 0013-GTR19205571Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205571Size:25 mg
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Description
Integrin-IN-2 is an orally active, pan αv integrin inhibitor with high binding affinity for αvβ3, αvβ5, αvβ6, and αvβ8 subtypes. This small molecule is a valuable research tool for investigating integrin-mediated pathways in fibrosis, oncology, and angiogenesis, applicable in both cellular and animal models.
CAS Number
2378617-67-3
Field of Research
Signal Transduction
Smiles
C (NC1=CC=C (OCCC=2NC=3C (=CC2) CCCN3) C=N1) (CC (O) =O) C=4C=C (C=CC4) C5CC5
Molecular Formula
C27H30N4O3
Molecular Weight
458.55
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Integrin-IN-2
CAS Number2378617-67-3
PubChem CID139593557
IUPAC Name3-(3-cyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid
Molecular FormulaC27H30N4O3
Molecular Weight458.6
XLogP5.3
Topological Polar Surface Area96.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count34
Formal Charge0
Complexity660
SMILES
C1CC2=C(NC1)N=C(C=C2)CCOC3=CN=C(C=C3)NC(CC(=O)O)C4=CC=CC(=C4)C5CC5
InChI
InChI=1S/C27H30N4O3/c32-26(33)16-24(21-4-1-3-20(15-21)18-6-7-18)31-25-11-10-23(17-29-25)34-14-12-22-9-8-19-5-2-13-28-27(19)30-22/h1,3-4,8-11,15,17-18,24H,2,5-7,12-14,16H2,(H,28,30)(H,29,31)(H,32,33)
InChIKey
APVMUACUMAKXLA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Integrin-IN-2
CAS: 2378617-67-3
CID: 139593557
Formula: C27H30N4O3
MW: 458.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.6
XLogP35.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass458.23179083
Monoisotopic Mass458.23179083
Topological Polar Surface Area96.4 Ų
Heavy Atom Count34
Formal Charge0
Complexity660
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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