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α-Amylase-IN-5

CAT: 0931-T87685-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T87685-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2996821-90-8
Target
Amylase
Related Pathways
Metabolism
Bioactivity
α-Amylase-IN-5 (compound 3a) acts as an α-amylase inhibitor and exhibits an inhibition concentration (IC 50) of 18.8 mM [1].
Smiles
S(=O)(=O)(N1P(N(C)C)N(CCCCCCN2P(N(C)C)N(S(=O)(=O)C3=CC=C(C)C=C3)N=C2C)C(C)=N1)C4=CC=C(C)C=C4
Molecular Formula
C28H44N8O4P2S2
Molecular Weight
682.78
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-[6-[3-(dimethylamino)-5-methyl-2-(4-methylphenyl)sulfonyl-1,2,4,3-triazaphosphol-4-yl]hexyl]-N,N,5-trimethyl-2-(4-methylphenyl)sulfonyl-1,2,4,3-triazaphosphol-3-amine
CAS Number2996821-90-8
PubChem CID172420070
IUPAC Name4-[6-[3-(dimethylamino)-5-methyl-2-(4-methylphenyl)sulfonyl-1,2,4,3-triazaphosphol-4-yl]hexyl]-N,N,5-trimethyl-2-(4-methylphenyl)sulfonyl-1,2,4,3-triazaphosphol-3-amine
Molecular FormulaC28H44N8O4P2S2
Molecular Weight682.8
XLogP3.8
Topological Polar Surface Area129
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Heavy Atom Count44
Formal Charge0
Complexity1140
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2N=C(N(P2N(C)C)CCCCCCN3C(=NN(P3N(C)C)S(=O)(=O)C4=CC=C(C=C4)C)C)C
InChI
InChI=1S/C28H44N8O4P2S2/c1-23-13-17-27(18-14-23)43(37,38)35-29-25(3)33(41(35)31(5)6)21-11-9-10-12-22-34-26(4)30-36(42(34)32(7)8)44(39,40)28-19-15-24(2)16-20-28/h13-20H,9-12,21-22H2,1-8H3
InChIKey
NZMNCILYCSDHHM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[6-[3-(dimethylamino)-5-methyl-2-(4-methylphenyl)sulfonyl-1,2,4,3-triazaphosphol-4-yl]hexyl]-N,N,5-trimethyl-2-(4-methylphenyl)sulfonyl-1,2,4,3-triazaphosphol-3-amine
CAS: 2996821-90-8
CID: 172420070
Formula: C28H44N8O4P2S2
MW: 682.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight682.8
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Exact Mass682.24021826
Monoisotopic Mass682.24021826
Topological Polar Surface Area129 Ų
Heavy Atom Count44
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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