General Information of the Compound
| Compound ID |
CP0907766
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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]-N-methylhexanamido]-4-methylpentanamido]-3-methylpentanoic acid
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| Structure |
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| Formula |
C163H253N45O39S7
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| Molecular Weight |
3691.562
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=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(=O)O
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| InChI |
InChI=1S/C163H253N45O39S7/c1-15-87(10)131(161(246)247)206-157(242)125(66-85(6)7)208(13)160(245)111(44-26-31-60-168)192-138(223)103(41-23-28-57-165)184-136(221)102(40-22-27-56-164)187-152(237)120-78-250-252-80-122-156(241)202-121-79-251-249-77-119(199-134(219)98(169)67-90-47-49-94(211)50-48-90)151(236)190-109(51-53-126(170)212)142(227)186-104(42-24-29-58-166)139(224)194-114(68-91-72-177-99-37-19-16-34-95(91)99)145(230)191-110(55-63-248-14)143(228)195-116(70-93-74-179-101-39-21-18-36-97(93)101)149(234)207-132(89(12)210)159(244)204-124(155(240)197-117(71-129(216)217)147(232)198-118(76-209)150(235)181-88(11)133(218)183-106(45-32-61-175-162(171)172)137(222)185-105(141(226)200-122)43-25-30-59-167)82-254-253-81-123(203-158(243)130(86(8)9)205-148(233)112(64-83(2)3)182-127(213)75-180-135(220)108(189-153(121)238)52-54-128(214)215)154(239)188-107(46-33-62-176-163(173)174)140(225)193-113(65-84(4)5)144(229)196-115(146(231)201-120)69-92-73-178-100-38-20-17-35-96(92)100/h16-21,34-39,47-50,72-74,83-89,98,102-125,130-132,177-179,209-211H,15,22-33,40-46,51-71,75-82,164-169H2,1-14H3,(H2,170,212)(H,180,220)(H,181,235)(H,182,213)(H,183,218)(H,184,221)(H,185,222)(H,186,227)(H,187,237)(H,188,239)(H,189,238)(H,190,236)(H,191,230)(H,192,223)(H,193,225)(H,194,224)(H,195,228)(H,196,229)(H,197,240)(H,198,232)(H,199,219)(H,200,226)(H,201,231)(H,202,241)(H,203,243)(H,204,244)(H,205,233)(H,206,242)(H,207,234)(H,214,215)(H,216,217)(H,246,247)(H4,171,172,175)(H4,173,174,176)/t87-,88-,89+,98-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,130-,131-,132-/m0/s1
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| InChIKey |
KRPKETVGRSIQCP-IHWXGEDVSA-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