General Information of the Compound
| Compound ID |
CP0904266
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| Compound Name |
(2S)-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]-4-methylpentanamido]-3-(1H-indol-3-yl)propanoic acid
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| Structure |
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| Formula |
C167H250N46O39S7
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| Molecular Weight |
3750.589
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| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
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| InChI |
InChI=1S/C167H250N46O39S7/c1-85(2)64-116-154(240)212-135(88(7)8)163(249)210-129-83-258-259-84-130-161(247)203-122(72-134(221)222)153(239)205-124(78-214)156(242)186-89(9)137(223)188-111(45-30-61-179-166(175)176)142(228)191-110(44-24-29-60-172)146(232)207-128(82-257-255-80-126(208-152(238)120(69-93-74-182-103-37-17-13-33-98(93)103)202-149(235)117(65-86(3)4)198-145(231)112(194-160(129)246)46-31-62-180-167(177)178)158(244)193-107(41-21-26-57-169)141(227)189-106(40-20-25-56-168)140(226)190-108(42-22-27-58-170)143(229)199-118(66-87(5)6)150(236)204-123(165(251)252)71-95-76-184-105-39-19-15-35-100(95)105)162(248)209-127(159(245)195-113(52-54-133(219)220)139(225)185-77-132(218)187-116)81-256-254-79-125(206-138(224)101(173)67-91-47-49-96(216)50-48-91)157(243)196-114(51-53-131(174)217)147(233)192-109(43-23-28-59-171)144(230)200-119(68-92-73-181-102-36-16-12-32-97(92)102)151(237)197-115(55-63-253-11)148(234)201-121(155(241)213-136(90(10)215)164(250)211-130)70-94-75-183-104-38-18-14-34-99(94)104/h12-19,32-39,47-50,73-76,85-90,101,106-130,135-136,181-184,214-216H,20-31,40-46,51-72,77-84,168-173H2,1-11H3,(H2,174,217)(H,185,225)(H,186,242)(H,187,218)(H,188,223)(H,189,227)(H,190,226)(H,191,228)(H,192,233)(H,193,244)(H,194,246)(H,195,245)(H,196,243)(H,197,237)(H,198,231)(H,199,229)(H,200,230)(H,201,234)(H,202,235)(H,203,247)(H,204,236)(H,205,239)(H,206,224)(H,207,232)(H,208,238)(H,209,248)(H,210,249)(H,211,250)(H,212,240)(H,213,241)(H,219,220)(H,221,222)(H,251,252)(H4,175,176,179)(H4,177,178,180)/t89-,90+,101-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,135-,136-/m0/s1
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| InChIKey |
MCGJBNKISNZAMW-VREGRMLSSA-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