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Tertiapin (reduced)

CAT: 0804-HY-P2791Size: 1 EachDry Ice: NoHazardous: No
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Description
Tertiapin (reduced) is a kind of synthesis of melittin, its Cys3-Cys14 and Cys5-Cys18 between containing a disulfide bond. Tertiapin (reduced) is a kind of inward rectifier potassium channels blockers, can block the activity of calcium activates large conductance potassium channels. Tertiapin (reduced) can be used for research in diseases such as rheumatoid arthritis and multiple sclerosis[1].
CAS Number
58694-52-3
UNSPSC
12352209
Target
Potassium Channel
Type
Peptides
Related Pathways
Membrane Transporter/Ion Channel
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology; Neurological Disease
Assay Protocol
https://www.medchemexpress.com/tertiapin-reduced.html
Smiles
NCCCC[C@@H](C(N)=O)NC([C@H](CCCCN)NC(CNC([C@H](CS)NC([C@H](CCCCN)NC([C@H](CCCCN)NC([C@@H](NC([C@H](CS)NC([C@H](CCSC)NC([C@H](CC1=CN=CN1)NC([C@H]2N(CCC2)C([C@H]([C@@H](C)CC)NC([C@H]([C@@H](C)CC)NC([C@H]([C@@H](C)CC)NC([C@H](CCCNC(N)=N)NC([C@H](CC(N)=O)NC([C@H](CS)NC([C@H](CC(N)=O)NC([C@H](CS)NC([C@H](CC(C)C)NC([C@@H](N)C)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)CC3=CNC4=CC=CC=C34)=O)=O)=O)=O)=O)=O
Molecular Formula
C106H180N34O23S5
Molecular Weight
2459.10
References & Citations
[1]Kitamura H, et al. Tertiapin potently and selectively blocks muscarinic K+ channels in rabbit cardiac myocytes[J]. Journal of Pharmacology and Experimental Therapeutics, 2000, 293 (1) : 196-205.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

Tertiapin

bee venom peptide; amino acid sequence known

CAS Number58694-52-3
PubChem CID16130981
IUPAC Name(2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[2-[[(2S)-5-amino-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-ethyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]butanediamide
Molecular FormulaC106H180N34O23S5
Molecular Weight2459.1
XLogP-4.2
Topological Polar Surface Area968
Hydrogen Bond Donor Count36
Hydrogen Bond Acceptor Count35
Rotatable Bond Count84
Heavy Atom Count168
Formal Charge0
Complexity5060
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(CC)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CCSC)C(=O)NC(CS)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN)C(=O)NC(CCCCN)C(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N
InChI
InChI=1S/C106H180N34O23S5/c1-11-56(7)83(137-93(151)68(32-24-39-118-106(115)116)126-97(155)73(45-80(112)141)130-101(159)78(53-167)136-98(156)74(46-81(113)142)131-100(158)77(52-166)135-94(152)70(42-55(5)6)128-87(145)58(9)111)103(161)138-84(57(8)12-2)104(162)139-85(59(13-3)14-4)105(163)140-40-25-33-79(140)102(160)132-72(44-61-48-117-54-121-61)96(154)127-69(34-41-168-10)92(150)134-76(51-165)99(157)129-71(43-60-47-119-63-27-16-15-26-62(60)63)95(153)125-66(29-18-21-36-108)90(148)124-67(30-19-22-37-109)91(149)133-75(50-164)88(146)120-49-82(143)122-65(31-23-38-110)89(147)123-64(86(114)144)28-17-20-35-107/h15-16,26-27,47-48,54-59,64-79,83-85,119,164-167H,11-14,17-25,28-46,49-53,107-111H2,1-10H3,(H2,112,141)(H2,113,142)(H2,114,144)(H,117,121)(H,120,146)(H,122,143)(H,123,147)(H,124,148)(H,125,153)(H,126,155)(H,127,154)(H,128,145)(H,129,157)(H,130,159)(H,131,158)(H,132,160)(H,133,149)(H,134,150)(H,135,152)(H,136,156)(H,137,151)(H,138,161)(H,139,162)(H4,115,116,118)/t56-,57-,58-,64?,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76?,77-,78-,79-,83-,84-,85-/m0/s1
InChIKey
QWKNGDWCZWKGME-NPHAJLTCSA-N
Chemical Structure
2D Structure
2D structure of Tertiapin
CAS: 58694-52-3
CID: 16130981
Formula: C106H180N34O23S5
MW: 2459.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2459.1
XLogP3-4.2
Hydrogen Bond Donor Count36
Hydrogen Bond Acceptor Count35
Rotatable Bond Count84
Exact Mass2458.2597688
Monoisotopic Mass2457.2564140
Topological Polar Surface Area968 Ų
Heavy Atom Count168
Formal Charge0
Complexity5060
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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