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TBC3486

CAT: 1410-M13721-01Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1410-M13721-01Size:1 Each
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Description
A potent, selective, non-peptidic integrin α4β1 (VLA-4) antagonist with IC50 of 9 nM.
CAS Number
247044-77-5
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
557.68
Molecular Formula
C27H31N3O6S2
Notes
Research use only, not for human use.
Receptor
Integrin

Chemical Information

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]propanoic acid
CAS Number247044-77-5
PubChem CID9807825
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]propanoic acid
Molecular FormulaC27H31N3O6S2
Molecular Weight557.7
XLogP4
Topological Polar Surface Area174
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count38
Formal Charge0
Complexity787
SMILES
CCCC[C@@H](C(=O)N(CC1=CC=CS1)CC2=CC=CS2)NC(=O)N[C@@H](CC(=O)O)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C27H31N3O6S2/c1-2-3-8-21(26(33)30(15-19-6-4-11-37-19)16-20-7-5-12-38-20)28-27(34)29-22(14-25(31)32)18-9-10-23-24(13-18)36-17-35-23/h4-7,9-13,21-22H,2-3,8,14-17H2,1H3,(H,31,32)(H2,28,29,34)/t21-,22-/m0/s1
InChIKey
DWNIDSJEAZSEJG-VXKWHMMOSA-N
Chemical Structure
2D Structure
2D structure of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]propanoic acid
CAS: 247044-77-5
CID: 9807825
Formula: C27H31N3O6S2
MW: 557.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight557.7
XLogP34
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass557.16542806
Monoisotopic Mass557.16542806
Topological Polar Surface Area174 Ų
Heavy Atom Count38
Formal Charge0
Complexity787
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

Alternative Products

CatalogName
MBS3603720-01TBC3486

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