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αvβ1 integrin-IN-1

CAT: 0804-HY-100445-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-100445-01Size:5 mg
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Description
αvβ1 integrin-IN-1 (Compound C8) is a potent and selective αvβ1 integrin inhibitor with an IC50 of 0.63 nM. Antifibrotic effects[1].
CAS Number
1689540-62-2
UNSPSC
12352005
Target
Integrin
Type
Reference compound
Related Pathways
Cytoskeleton
Applications
Cancer-programmed cell death
Field of Research
Cancer; Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/αvβ1-integrin-in-1.html
Concentration
10mM
Purity
99.51
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(O)[C@H](CC1=CC=C(NC(CCCCNC(N)=N)=O)C=C1)NC([C@H]2N(S(=O)(C3=CC=CC=C3)=O)CCC2)=O
Molecular Formula
C26H34N6O6S
Molecular Weight
558.65
References & Citations
[1]Reed NI, et al. Exploring N-Arylsulfonyl-l-proline Scaffold as a Platform for Potent and Selective αvβ1 Integrin Inhibitors. ACS Med Chem Lett. 2016 Aug 30;7 (10) :902-907.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

alphavbeta1 integrin-IN-1
CAS Number1689540-62-2
PubChem CID117978172
IUPAC Name(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid
Molecular FormulaC26H34N6O6S
Molecular Weight558.7
XLogP0.8
Topological Polar Surface Area206
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count39
Formal Charge0
Complexity966
SMILES
C1C[C@H](N(C1)S(=O)(=O)C2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=C(C=C3)NC(=O)CCCCN=C(N)N)C(=O)O
InChI
InChI=1S/C26H34N6O6S/c27-26(28)29-15-5-4-10-23(33)30-19-13-11-18(12-14-19)17-21(25(35)36)31-24(34)22-9-6-16-32(22)39(37,38)20-7-2-1-3-8-20/h1-3,7-8,11-14,21-22H,4-6,9-10,15-17H2,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29)/t21-,22-/m0/s1
InChIKey
BLLLAUHTNAVSQR-VXKWHMMOSA-N
Chemical Structure
2D Structure
2D structure of alphavbeta1 integrin-IN-1
CAS: 1689540-62-2
CID: 117978172
Formula: C26H34N6O6S
MW: 558.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.7
XLogP30.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass558.22605400
Monoisotopic Mass558.22605400
Topological Polar Surface Area206 Ų
Heavy Atom Count39
Formal Charge0
Complexity966
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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