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TCS 2314

CAT: 0931-T17020Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T17020Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
317353-73-4
Target
Integrin
Related Pathways
Cytoskeletal Signaling
Bioactivity
TCS 2314 (compound 3) is a potent and selective VLA-4 (α4β1 integrin; CD49d/CD29) antagonist with an IC50 of 4.4 nM. It exhibits high plasma clearance and low oral bioavailability in rats, making it suitable for asthma research.
Smiles
C(=O)([C@H]1N(C(CC2=CC=C(NC(NC3=C(C)C=CC=C3)=O)C=C2)=O)CCOC1)N4CCC(CC(O)=O)CC4
Molecular Formula
C28H34N4O6
Molecular Weight
522.59
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-[1-[(3S)-4-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid
CAS Number317353-73-4
PubChem CID11226207
IUPAC Name2-[1-[(3S)-4-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid
Molecular FormulaC28H34N4O6
Molecular Weight522.6
XLogP1.7
Topological Polar Surface Area128
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity837
SMILES
CC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)CC(=O)N3CCOC[C@H]3C(=O)N4CCC(CC4)CC(=O)O
InChI
InChI=1S/C28H34N4O6/c1-19-4-2-3-5-23(19)30-28(37)29-22-8-6-20(7-9-22)16-25(33)32-14-15-38-18-24(32)27(36)31-12-10-21(11-13-31)17-26(34)35/h2-9,21,24H,10-18H2,1H3,(H,34,35)(H2,29,30,37)/t24-/m0/s1
InChIKey
ITXAAOWFOURIHK-DEOSSOPVSA-N
Chemical Structure
2D Structure
2D structure of 2-[1-[(3S)-4-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid
CAS: 317353-73-4
CID: 11226207
Formula: C28H34N4O6
MW: 522.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.6
XLogP31.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass522.24783482
Monoisotopic Mass522.24783482
Topological Polar Surface Area128 Ų
Heavy Atom Count38
Formal Charge0
Complexity837
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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