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Psalmotoxin 1

CAT: 0931-TP1063-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TP1063-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
880107-52-8
Target
Apoptosis, Sodium Channel
Related Pathways
Membrane transporter/Ion channel, Apoptosis
Bioactivity
Psalmotoxin 1 is a potent and selective acid-sensing ion channel 1a (ASIC1a) blocker.
Smiles
CC[C@@H]([C@H](NC([C@@H](NC([C@@H](NC([C@@H](N)CCC(O)=O)=O)CC(O)=O)=O)CS)=O)C(N1CCC[C@H]1C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N2CCC[C@H]2C(N[C@H](C(N[C@H](C(N3CCC[C@H]3C(N[C@H](C(N[C@H](C(O)=O)[C@H](O)C)=O)CCCCN)=O)=O)[C@H](O)C)=O)CCCCN)=O)=O)C(C)C)=O)CS)=O)C(C)C)=O)CCC(O)=O)=O)CC4=CC=CC=C4)=O)CO)=O)CCC/N=C(N)\N)=O)CCC/N=C(N)\N)=O)CCC/N=C(N)\N)=O)CCCCN)=O)CC5=CNC6=CC=CC=C65)=O)CS)=O)CCC(O)=O)=O)CC(C)C)=O)=O)CCC(O)=O)=O)CS)=O)CS)=O)CC(O)=O)=O)=O)CC7=CNC=N7)=O)CCC/N=C(N)\N)=O)CC(N)=O)=O)C(C)C)=O)CS)=O)=O)CCCCN)=O)CC8=CNC9=CC=CC=C98)=O)CCCCN)=O)=O)C
Molecular Formula
C200H312N62O57S6
Molecular Weight
4689.41
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[125I]psalmotoxin 1
CAS Number880107-52-8
PubChem CID134813887
IUPAC Name(4S)-4-amino-5-[[(2S)-1-[[(2R)-1-[[(2S,3S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC200H318N62O57S6
Molecular Weight4695
XLogP-28.3
Topological Polar Surface Area1950
Hydrogen Bond Donor Count70
Hydrogen Bond Acceptor Count74
Rotatable Bond Count154
Heavy Atom Count325
Formal Charge0
Complexity11400
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CNC=N4)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N8CCC[C@H]8C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N9CCC[C@H]9C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C200H318N62O57S6/c1-13-102(10)157(257-187(309)139(95-324)251-180(302)133(83-153(280)281)242-160(282)111(206)56-60-148(270)271)194(316)261-74-36-54-142(261)189(311)239-116(46-23-28-66-203)167(289)244-128(78-106-84-221-112-42-19-17-40-109(106)112)176(298)230-114(44-21-26-64-201)161(283)223-89-147(269)229-135(91-320)185(307)255-154(99(4)5)191(313)247-131(81-144(207)266)178(300)235-121(51-33-71-219-199(212)213)168(290)246-130(80-108-86-216-97-226-108)163(285)225-88-146(268)228-132(82-152(278)279)179(301)250-138(94-323)184(306)252-136(92-321)182(304)236-123(57-61-149(272)273)162(284)224-87-145(267)227-126(76-98(2)3)174(296)237-124(58-62-150(274)275)170(292)249-137(93-322)183(305)245-129(79-107-85-222-113-43-20-18-41-110(107)113)177(299)234-115(45-22-27-65-202)164(286)231-119(49-31-69-217-197(208)209)165(287)232-120(50-32-70-218-198(210)211)166(288)233-122(52-34-72-220-200(214)215)169(291)248-134(90-263)181(303)243-127(77-105-38-15-14-16-39-105)175(297)238-125(59-63-151(276)277)173(295)254-155(100(6)7)192(314)253-140(96-325)186(308)256-156(101(8)9)193(315)260-73-35-53-141(260)188(310)240-117(47-24-29-67-204)171(293)258-158(103(11)264)195(317)262-75-37-55-143(262)190(312)241-118(48-25-30-68-205)172(294)259-159(104(12)265)196(318)319/h14-20,38-43,84-86,97-104,111,114-143,154-159,221-222,263-265,320-325H,13,21-37,44-83,87-96,201-206H2,1-12H3,(H2,207,266)(H,216,226)(H,223,283)(H,224,284)(H,225,285)(H,227,267)(H,228,268)(H,229,269)(H,230,298)(H,231,286)(H,232,287)(H,233,288)(H,234,299)(H,235,300)(H,236,304)(H,237,296)(H,238,297)(H,239,311)(H,240,310)(H,241,312)(H,242,282)(H,243,303)(H,244,289)(H,245,305)(H,246,290)(H,247,313)(H,248,291)(H,249,292)(H,250,301)(H,251,302)(H,252,306)(H,253,314)(H,254,295)(H,255,307)(H,256,308)(H,257,309)(H,258,293)(H,259,294)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,318,319)(H4,208,209,217)(H4,210,211,218)(H4,212,213,219)(H4,214,215,220)/t102-,103+,104+,111-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,154-,155-,156-,157-,158-,159-/m0/s1
InChIKey
KUGGGQKBZWWKLY-ACYSAVFESA-N
Chemical Structure
2D Structure
2D structure of [125I]psalmotoxin 1
CAS: 880107-52-8
CID: 134813887
Formula: C200H318N62O57S6
MW: 4695
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight4695
XLogP3-28.3
Hydrogen Bond Donor Count70
Hydrogen Bond Acceptor Count74
Rotatable Bond Count154
Exact Mass4694.2282184
Monoisotopic Mass4692.2215087
Topological Polar Surface Area1950 Ų
Heavy Atom Count325
Formal Charge0
Complexity11400
Isotope Atom Count0
Defined Atom Stereocenter Count40
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS405685-01Psalmotoxin 1
HY-P1411A-01Psalmotoxin 1 (TFA)
13PCT001-00500Psalmotoxin-1 (PcTx1)
063-22Psalmotoxin (PcTx 1)
GTR19144543-01Psalmotoxin 1 TFA
FG-063-22APsalmotoxin (PcTx 1) - FAM Labeled
FG-063-22BPsalmotoxin (PcTx 1) - FITC Labeled
B-063-22Psalmotoxin (PcTx 1) - Biotin Labeled

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