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ProTx I

CAT: 1410-M30601-01Size: 1 EachDry Ice: NoHazardous: No
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Selective CaV3.1 channel blocker (IC50 values are 0.2 and 31.8 μM for hCaV3.1 and hCaV3.2 respectively) . Also reversibly inhibits NaV1.8 and blocks KV2.1 channels.
CAS Number
484598-35-8
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
3987.51
Molecular Formula
C171H245N53O47S6
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

ProTx I
CAS Number484598-35-8
PubChem CID90488963
IUPAC Name4-amino-5-[[57-(4-aminobutyl)-13-(3-amino-3-oxopropyl)-36,39,68-tris(3-carbamimidamidopropyl)-24-[[1-[[1-[[3-carboxy-1-[[2-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-16-(1-hydroxyethyl)-4,42-bis(hydroxymethyl)-71-[(4-hydroxyphenyl)methyl]-33,54-bis(1H-imidazol-4-ylmethyl)-27,74-bis(1H-indol-3-ylmethyl)-7-methyl-51,77-bis(2-methylpropyl)-2,5,8,11,14,17,26,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,78,81,84,91-hexacosaoxo-48-propan-2-yl-21,22,62,63,87,88-hexathia-3,6,9,12,15,18,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,79,82,85,90-hexacosazatricyclo[43.40.4.219,60]hennonacontan-65-yl]amino]-5-oxopentanoic acid
Molecular FormulaC171H245N53O47S6
Molecular Weight3988
XLogP-12.6
Topological Polar Surface Area1760
Hydrogen Bond Donor Count60
Hydrogen Bond Acceptor Count60
Rotatable Bond Count69
Heavy Atom Count277
Formal Charge0
Complexity9490
SMILES
CC1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC2CSSCC(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3CSSCC(C(=O)NC(C(=O)N1)CO)NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)C(C)C)CC(C)C)CC4=CNC=N4)CCCCN)NC2=O)NC(=O)C(CCC(=O)O)N)CCCNC(=N)N)CC5=CC=C(C=C5)O)CC6=CNC7=CC=CC=C76)CC(C)C)CO)CCCNC(=N)N)CCCNC(=N)N)CC8=CNC=N8)CC9=CNC1=CC=CC=C19)C(=O)NC(C(C)C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)O)C(C)O)CCC(=O)N
InChI
InChI=1S/C171H245N53O47S6/c1-81(2)50-108-141(243)191-65-128(232)189-66-129(233)199-121-73-272-275-76-124-161(263)214-119(71-226)157(259)201-104(35-23-47-183-169(175)176)144(246)200-105(36-24-48-184-170(177)178)147(249)208-115(57-93-63-181-79-194-93)142(244)192-68-131(235)198-112(54-90-60-186-100-31-18-15-28-96(90)100)151(253)217-126(163(265)223-135(83(5)6)164(266)212-114(56-92-62-188-102-33-20-17-30-98(92)102)153(255)210-117(59-134(239)240)143(245)193-69-132(236)221-137(86(10)228)166(268)211-111(52-88-26-13-12-14-27-88)150(252)215-120(72-227)168(270)271)78-277-276-77-125(220-167(269)138(87(11)229)224-148(250)107(43-44-127(174)231)197-130(234)67-190-139(241)85(9)196-156(258)118(70-225)213-158(121)260)162(264)218-123(160(262)202-103(34-21-22-46-172)145(247)209-116(58-94-64-182-80-195-94)154(256)205-109(51-82(3)4)155(257)222-136(84(7)8)165(267)219-124)75-274-273-74-122(216-140(242)99(173)42-45-133(237)238)159(261)203-106(37-25-49-185-171(179)180)146(248)206-110(53-89-38-40-95(230)41-39-89)149(251)207-113(152(254)204-108)55-91-61-187-101-32-19-16-29-97(91)101/h12-20,26-33,38-41,60-64,79-87,99,103-126,135-138,186-188,225-230H,21-25,34-37,42-59,65-78,172-173H2,1-11H3,(H2,174,231)(H,181,194)(H,182,195)(H,189,232)(H,190,241)(H,191,243)(H,192,244)(H,193,245)(H,196,258)(H,197,234)(H,198,235)(H,199,233)(H,200,246)(H,201,259)(H,202,262)(H,203,261)(H,204,254)(H,205,256)(H,206,248)(H,207,251)(H,208,249)(H,209,247)(H,210,255)(H,211,268)(H,212,266)(H,213,260)(H,214,263)(H,215,252)(H,216,242)(H,217,253)(H,218,264)(H,219,267)(H,220,269)(H,221,236)(H,222,257)(H,223,265)(H,224,250)(H,237,238)(H,239,240)(H,270,271)(H4,175,176,183)(H4,177,178,184)(H4,179,180,185)
InChIKey
TYAZSKURKBASCY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ProTx I
CAS: 484598-35-8
CID: 90488963
Formula: C171H245N53O47S6
MW: 3988
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3988
XLogP3-12.6
Hydrogen Bond Donor Count60
Hydrogen Bond Acceptor Count60
Rotatable Bond Count69
Exact Mass3985.6768240
Monoisotopic Mass3984.6734692
Topological Polar Surface Area1760 Ų
Heavy Atom Count277
Formal Charge0
Complexity9490
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count32
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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