General Information of the Compound
| Compound ID |
CP0947344
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| Compound Name |
(2S,3S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-6-amino-2-{[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,51S,54S,57S,60R,65R,68S,71S,74S)-21-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-27,57-bis(4-aminobutyl)-54,74-bis(3-carbamimidamidopropyl)-24-(2-carbamoylethyl)-13-(2-carboxyethyl)-45-(carboxymethyl)-39-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-30,36,68-tris(1H-indol-3-ylmethyl)-51-methyl-7,71-bis(2-methylpropyl)-33-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,81-tricosaoxo-4-(propan-2-yl)-18,19,62,63,78,79-hexathia-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,82-tricosaazatricyclo[40.34.4.2^{16,60}]dooctacontan-65-yl]formamido}hexanamido]hexanamido]hexanamido]-3-methylbutanamido]-3-methylpentanoic acid
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| Structure |
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| Formula |
C161H249N45O39S7
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| Molecular Weight |
3663.508
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(C)C)C(=O)O
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| InChI |
InChI=1S/C161H249N45O39S7/c1-14-85(10)129(159(244)245)205-157(242)128(84(8)9)203-142(227)104(43-25-30-59-166)185-134(219)100(39-21-26-55-162)182-135(220)101(40-22-27-56-163)186-151(236)118-76-248-250-78-120-155(240)200-119-77-249-247-75-117(197-132(217)96(167)65-88-46-48-92(209)49-47-88)150(235)189-108(50-52-123(168)210)140(225)184-102(41-23-28-57-164)137(222)192-112(66-89-70-175-97-36-18-15-33-93(89)97)144(229)190-109(54-62-246-13)141(226)193-114(68-91-72-177-99-38-20-17-35-95(91)99)148(233)206-130(87(12)208)158(243)202-122(154(239)195-115(69-126(214)215)146(231)196-116(74-207)149(234)179-86(11)131(216)181-105(44-31-60-173-160(169)170)136(221)183-103(139(224)198-120)42-24-29-58-165)80-252-251-79-121(201-156(241)127(83(6)7)204-147(232)110(63-81(2)3)180-124(211)73-178-133(218)107(188-152(119)237)51-53-125(212)213)153(238)187-106(45-32-61-174-161(171)172)138(223)191-111(64-82(4)5)143(228)194-113(145(230)199-118)67-90-71-176-98-37-19-16-34-94(90)98/h15-20,33-38,46-49,70-72,81-87,96,100-122,127-130,175-177,207-209H,14,21-32,39-45,50-69,73-80,162-167H2,1-13H3,(H2,168,210)(H,178,218)(H,179,234)(H,180,211)(H,181,216)(H,182,220)(H,183,221)(H,184,225)(H,185,219)(H,186,236)(H,187,238)(H,188,237)(H,189,235)(H,190,229)(H,191,223)(H,192,222)(H,193,226)(H,194,228)(H,195,239)(H,196,231)(H,197,217)(H,198,224)(H,199,230)(H,200,240)(H,201,241)(H,202,243)(H,203,227)(H,204,232)(H,205,242)(H,206,233)(H,212,213)(H,214,215)(H,244,245)(H4,169,170,173)(H4,171,172,174)/t85-,86-,87+,96-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,127-,128-,129-,130-/m0/s1
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| InChIKey |
SXGQLCNPKCVMLU-CDRPAWAASA-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: PT04059, Sodium channel protein type 2 subunit alpha
Protein ID: PT01000, Sodium channel protein type 9 subunit alpha