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[Ala113]-MBP (104-118)

CAT: 0607-B5219-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-B5219-1Size:1 mg
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Description
Non-competitive inhibitor of PKC
CAS Number
99026-78-5
Product Name Alternative
(2S,3Z,6Z,8S,9Z,11S,12Z,14S,15Z,17S,18Z,20S,21Z,23S,24Z,26S,27Z,29S,30Z,33Z,35S,36Z,39Z,41S,42Z)-8-((1H-indol-3-yl)methyl)-44-amino-41-(4-aminobutyl)-14-benzyl-35-(3-guanidinopropyl)-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecahydroxy-11,20,26-tris(h
Field of Research
TGF-β Smad Signaling PKC
Form
White lyophilised solid
Solubility
Soluble to 2 mg/ml in 0.25% acetic acid
Smiles
CC(C[C@@](/N=C(O)/C/N=C(O)/[C@](/N=C(O)/C/N=C(O)/[C@](/N=C(O)/CN)([H])CCCCN)([H])CCCNC(N)=N)([H])/C(O)=N/[C@@](/C(O)=N/[C@@](/C(O)=N/[C@@](/C(O)=N/[C@@](/C(O)=N/[C@@](/C(O)=N/[C@@](/C(O)=N/[C@@](/C(O)=N/C/C(O)=N/[C@@](C(O)=O)([H])C)([H])CC1=CNC2=CC=CC=C12
Molecular Formula
C67H104N20O19
Molecular Weight
1493.68
Shipping Conditions
Blue ice
Storage Conditions
Desiccate at -20°C.

Chemical Information

[Ala113]-MBP (104-118)
CAS Number99026-78-5
PubChem CID71312078
IUPAC Name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoic acid
Molecular FormulaC67H104N20O19
Molecular Weight1493.7
XLogP-6.8
Topological Polar Surface Area638
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count22
Rotatable Bond Count48
Heavy Atom Count106
Formal Charge0
Complexity2970
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)NCC(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CN
InChI
InChI=1S/C67H104N20O19/c1-35(2)23-45(81-55(94)31-75-58(97)44(20-14-22-72-67(70)71)80-54(93)30-74-57(96)43(19-12-13-21-68)79-52(91)27-69)60(99)86-50(33-89)64(103)83-46(24-36(3)4)61(100)85-49(32-88)63(102)78-37(5)56(95)82-47(25-39-15-8-7-9-16-39)62(101)87-51(34-90)65(104)84-48(26-40-28-73-42-18-11-10-17-41(40)42)59(98)76-29-53(92)77-38(6)66(105)106/h7-11,15-18,28,35-38,43-51,73,88-90H,12-14,19-27,29-34,68-69H2,1-6H3,(H,74,96)(H,75,97)(H,76,98)(H,77,92)(H,78,102)(H,79,91)(H,80,93)(H,81,94)(H,82,95)(H,83,103)(H,84,104)(H,85,100)(H,86,99)(H,87,101)(H,105,106)(H4,70,71,72)/t37-,38-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
InChIKey
FBVMKAAYUXGGSU-NBRSAOMZSA-N
Chemical Structure
2D Structure
2D structure of [Ala113]-MBP (104-118)
CAS: 99026-78-5
CID: 71312078
Formula: C67H104N20O19
MW: 1493.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1493.7
XLogP3-6.8
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count22
Rotatable Bond Count48
Exact Mass1492.77866117
Monoisotopic Mass1492.77866117
Topological Polar Surface Area638 Ų
Heavy Atom Count106
Formal Charge0
Complexity2970
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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