General Information of the Compound
| Compound ID |
CP0904268
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| Compound Name |
(2S)-2-[(2S)-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]-4-methylpentanamido]-3-(1H-indol-3-yl)propanoic acid
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| Structure |
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| Formula |
C161H238N44O38S7
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| Molecular Weight |
3622.414
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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](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/C161H238N44O38S7/c1-81(2)60-111-148(231)204-130(84(7)8)157(240)202-124-79-249-250-80-125-155(238)195-117(68-129(213)214)147(230)197-119(74-206)150(233)179-85(9)132(215)181-106(42-28-57-172-160(168)169)136(219)183-105(41-23-27-56-165)140(223)199-123(78-248-246-76-121(200-146(229)115(65-89-70-175-99-35-17-13-31-94(89)99)194-143(226)112(61-82(3)4)190-139(222)107(186-154(124)237)43-29-58-173-161(170)171)152(235)185-102(38-20-24-53-162)135(218)182-103(39-21-25-54-163)137(220)191-113(62-83(5)6)144(227)196-118(159(242)243)67-91-72-177-101-37-19-15-33-96(91)101)156(239)201-122(153(236)187-108(49-51-128(211)212)134(217)178-73-127(210)180-111)77-247-245-75-120(198-133(216)97(166)63-87-44-46-92(208)47-45-87)151(234)188-109(48-50-126(167)209)141(224)184-104(40-22-26-55-164)138(221)192-114(64-88-69-174-98-34-16-12-30-93(88)98)145(228)189-110(52-59-244-11)142(225)193-116(149(232)205-131(86(10)207)158(241)203-125)66-90-71-176-100-36-18-14-32-95(90)100/h12-19,30-37,44-47,69-72,81-86,97,102-125,130-131,174-177,206-208H,20-29,38-43,48-68,73-80,162-166H2,1-11H3,(H2,167,209)(H,178,217)(H,179,233)(H,180,210)(H,181,215)(H,182,218)(H,183,219)(H,184,224)(H,185,235)(H,186,237)(H,187,236)(H,188,234)(H,189,228)(H,190,222)(H,191,220)(H,192,221)(H,193,225)(H,194,226)(H,195,238)(H,196,227)(H,197,230)(H,198,216)(H,199,223)(H,200,229)(H,201,239)(H,202,240)(H,203,241)(H,204,231)(H,205,232)(H,211,212)(H,213,214)(H,242,243)(H4,168,169,172)(H4,170,171,173)/t85-,86+,97-,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-/m0/s1
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| InChIKey |
LQNTUUKYSHJFOG-OHIWCTAKSA-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