General Information of the Compound
| Compound ID |
CP0434637
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| Compound Name |
(3S)-3-amino-4-oxo-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-22,36,95-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,69,92-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-30-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-54-propan-2-yl-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-77-yl]amino]butanoic acid
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| Structure |
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| Formula |
C153H244N50O41S7
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| Molecular Weight |
3664.413
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C1=O)C(C)C
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| InChI |
InChI=1S/C153H244N50O41S7/c1-11-78(8)119-150(244)203-52-29-42-111(203)146(240)190-102(63-117(213)214)136(230)187-99(60-112(159)206)133(227)188-101(62-116(211)212)135(229)180-89(37-20-24-47-157)127(221)194-107-71-249-247-69-105(139(233)176-86(121(161)215)34-17-21-44-154)196-131(225)97(57-81-64-172-85-33-16-15-32-83(81)85)186-125(219)87(35-18-22-45-155)179-132(226)98(58-82-65-168-74-174-82)191-148(242)120(79(9)205)201-129(223)91(39-26-49-170-152(164)165)181-138(232)103(67-204)192-142(236)108-72-250-251-73-109(144(238)200-119)195-126(220)88(36-19-23-46-156)177-124(218)90(38-25-48-169-151(162)163)178-128(222)92(43-53-245-10)182-130(224)96(56-80-30-13-12-14-31-80)175-114(208)66-173-123(217)94(54-75(2)3)184-141(235)104(193-122(216)84(158)59-115(209)210)68-246-248-70-106(197-143(107)237)140(234)183-93(40-27-50-171-153(166)167)149(243)202-51-28-41-110(202)145(239)189-100(61-113(160)207)134(228)185-95(55-76(4)5)137(231)199-118(77(6)7)147(241)198-108/h12-16,30-33,64-65,74-79,84,86-111,118-120,172,204-205H,11,17-29,34-63,66-73,154-158H2,1-10H3,(H2,159,206)(H2,160,207)(H2,161,215)(H,168,174)(H,173,217)(H,175,208)(H,176,233)(H,177,218)(H,178,222)(H,179,226)(H,180,229)(H,181,232)(H,182,224)(H,183,234)(H,184,235)(H,185,228)(H,186,219)(H,187,230)(H,188,227)(H,189,239)(H,190,240)(H,191,242)(H,192,236)(H,193,216)(H,194,221)(H,195,220)(H,196,225)(H,197,237)(H,198,241)(H,199,231)(H,200,238)(H,201,223)(H,209,210)(H,211,212)(H,213,214)(H4,162,163,169)(H4,164,165,170)(H4,166,167,171)/t78-,79+,84-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,118-,119-,120-/m0/s1
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| InChIKey |
QFAZXIPQSXRHIS-HLSSJACKSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03043, Sodium channel protein type 4 subunit alpha
Protein ID: PT01105, Sodium channel protein type 5 subunit alpha
Protein ID: PT01000, Sodium channel protein type 9 subunit alpha