General Information of the Compound
| Compound ID |
CP0445933
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| Compound Name |
(4S)-4-amino-5-[[(2S)-1-[[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,51S,54S,57S,60R,65R,68S,71S,74S)-65-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-27,74-bis(4-aminobutyl)-24-(3-amino-3-oxopropyl)-68-[(5-bromo-1H-indol-3-yl)methyl]-33-butyl-4,54-bis(3-carbamimidamidopropyl)-13-(2-carboxyethyl)-45-(carboxymethyl)-39-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-30,36-bis(1H-indol-3-ylmethyl)-51,57-dimethyl-7,71-bis(2-methylpropyl)-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,81-tricosaoxo-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-tricosazatricyclo[40.34.4.216,60]dooctacontan-21-yl]amino]-1-oxopent-4-yn-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C155H236BrN47O41S6
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| Molecular Weight |
3686.187
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| Canonical SMILES |
CCCC[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](CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)[C@@H](C)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](C)C(=O)N3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(N)=O)NC(=O)[C@H](CC#C)NC(=O)[C@@H](N)CCC(O)=O
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| InChI |
InChI=1S/C155H236BrN47O41S6/c1-12-15-32-93-133(225)192-107(60-82-65-173-90-34-19-17-31-86(82)90)144(236)203-123(80(11)205)152(244)201-115-74-250-247-70-111-146(238)185-96(37-22-25-53-159)134(226)190-104(58-76(6)7)140(232)193-106(61-83-66-174-91-43-41-84(156)62-87(83)91)142(234)199-113(147(239)186-98(39-27-55-170-154(165)166)132(224)181-94(35-20-23-51-157)131(223)188-102(46-50-120(212)213)138(230)202-122(124(162)216)77(8)14-3)72-248-245-69-110(196-126(218)79(10)176-129(221)97(38-26-54-169-153(163)164)179-125(217)78(9)177-145(237)109(68-204)195-143(235)108(63-121(214)215)194-150(115)242)151(243)200-114(148(240)187-100(45-49-119(210)211)128(220)175-67-117(207)178-103(57-75(4)5)139(231)184-99(136(228)198-111)40-28-56-171-155(167)168)73-249-246-71-112(197-130(222)92(29-13-2)180-127(219)88(160)42-48-118(208)209)149(241)189-101(44-47-116(161)206)137(229)182-95(36-21-24-52-158)135(227)191-105(141(233)183-93)59-81-64-172-89-33-18-16-30-85(81)89/h2,16-19,30-31,33-34,41,43,62,64-66,75-80,88,92-115,122-123,172-174,204-205H,12,14-15,20-29,32,35-40,42,44-61,63,67-74,157-160H2,1,3-11H3,(H2,161,206)(H2,162,216)(H,175,220)(H,176,221)(H,177,237)(H,178,207)(H,179,217)(H,180,219)(H,181,224)(H,182,229)(H,183,233)(H,184,231)(H,185,238)(H,186,239)(H,187,240)(H,188,223)(H,189,241)(H,190,226)(H,191,227)(H,192,225)(H,193,232)(H,194,242)(H,195,235)(H,196,218)(H,197,222)(H,198,228)(H,199,234)(H,200,243)(H,201,244)(H,202,230)(H,203,236)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H4,163,164,169)(H4,165,166,170)(H4,167,168,171)/t77-,78-,79-,80+,88-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,122-,123-/m0/s1
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| InChIKey |
SUDPJHWRLKPICV-WPQVOQTLSA-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: PT02752, Sodium channel protein type 10 subunit alpha
Protein ID: PT03043, Sodium channel protein type 4 subunit alpha
Protein ID: PT01105, Sodium channel protein type 5 subunit alpha
Protein ID: PT03581, Sodium channel protein type 8 subunit alpha
Protein ID: PT01000, Sodium channel protein type 9 subunit alpha
Protein ID: PT02269, Sodium channel protein type 9 subunit alpha