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αVβ8-IN-1

CAT: 0804-HY-164360-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-164360-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
αVβ8-IN-1 is a αVβ8 integrin inhibitor. αVβ8-IN-1 has been shown to inhibit the growth of tumors such as EMT6, CT26, KPC, and TKCC-10. αVβ8-IN-1 can be used in research related to idiopathic pulmonary fibrosis (IPF), non-specific interstitial pneumonia (NSIP), and tumors[1].
CAS Number
3048440-55-4
UNSPSC
12352005
Target
Integrin
Type
Reference compound
Related Pathways
Cytoskeleton
Field of Research
Cancer; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/αvβ8-in-1.html
Purity
96.31
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
OC([C@H](CCOCCCCC(N1)=CC=C2C1=NCCC2)NC(C3(C4=C(Cl)N=CN=C4C)CC3)=O)=O
Molecular Formula
C25H32ClN5O4
Molecular Weight
502.01
References & Citations
[1]Machajewski, timothy D, et al. alpha-v-beta-8 integrin inhibitors and uses thereof. US2023/085812. 2024.07.04.
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

alphaVbeta8-IN-1
CAS Number3048440-55-4
PubChem CID171833082
IUPAC Name(2S)-2-[[1-(4-chloro-6-methylpyrimidin-5-yl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
Molecular FormulaC25H32ClN5O4
Molecular Weight502.0
XLogP3.3
Topological Polar Surface Area126
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count35
Formal Charge0
Complexity724
SMILES
CC1=C(C(=NC=N1)Cl)C2(CC2)C(=O)N[C@@H](CCOCCCCC3=NC4=C(CCCN4)C=C3)C(=O)O
InChI
InChI=1S/C25H32ClN5O4/c1-16-20(21(26)29-15-28-16)25(10-11-25)24(34)31-19(23(32)33)9-14-35-13-3-2-6-18-8-7-17-5-4-12-27-22(17)30-18/h7-8,15,19H,2-6,9-14H2,1H3,(H,27,30)(H,31,34)(H,32,33)/t19-/m0/s1
InChIKey
BSPQMUMWNPBFPT-IBGZPJMESA-N
Chemical Structure
2D Structure
2D structure of alphaVbeta8-IN-1
CAS: 3048440-55-4
CID: 171833082
Formula: C25H32ClN5O4
MW: 502.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.0
XLogP33.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass501.2142822
Monoisotopic Mass501.2142822
Topological Polar Surface Area126 Ų
Heavy Atom Count35
Formal Charge0
Complexity724
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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