General Information of the Compound
| Compound ID |
CP0954658
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| Compound Name |
3-[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,51S,54S,57S,60R,65R,68S,71S,74S)-65-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-2-(1H-indol-3-yl)-1-(phenylcarbamoyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-21-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-27,57-bis(4-aminobutyl)-54,74-bis(3-carbamimidamidopropyl)-24-(2-carbamoylethyl)-51-(2-carboxyethyl)-45-(carboxymethyl)-39-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-30,36,68-tris(1H-indol-3-ylmethyl)-71-(2-methylpropyl)-7,33-bis[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-13-yl]propanoic acid
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| Structure |
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| Formula |
C174H255N47O40S8
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| Molecular Weight |
3901.779
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| Canonical SMILES |
CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[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](Cc1c[nH]c4ccccc14)C(=O)Nc1ccccc1)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
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| InChI |
InChI=1S/C174H255N47O40S8/c1-91(2)71-123(158(247)210-125(157(246)193-100-33-11-10-12-34-100)74-96-79-188-107-39-17-13-35-102(96)107)206-149(238)113(45-23-28-64-177)196-146(235)111(43-21-26-62-175)195-147(236)112(44-22-27-63-176)200-166(255)132-86-265-267-88-134-170(259)217-133-87-266-264-85-131(214-144(233)106(180)73-95-50-52-101(224)53-51-95)165(254)204-119(54-57-137(181)225)153(242)198-114(46-24-29-65-178)150(239)208-126(75-97-80-189-108-40-18-14-36-103(97)108)160(249)205-122(61-70-263-9)155(244)209-128(77-99-82-191-110-42-20-16-38-105(99)110)163(252)221-143(94(7)223)172(261)219-136(169(258)212-129(78-141(231)232)162(251)213-130(84-222)164(253)203-120(56-59-140(229)230)154(243)199-116(48-31-67-186-173(182)183)148(237)197-115(152(241)215-134)47-25-30-66-179)90-269-268-89-135(218-171(260)142(93(5)6)220-156(245)121(60-69-262-8)194-138(226)83-192-145(234)118(202-167(133)256)55-58-139(227)228)168(257)201-117(49-32-68-187-174(184)185)151(240)207-124(72-92(3)4)159(248)211-127(161(250)216-132)76-98-81-190-109-41-19-15-37-104(98)109/h10-20,33-42,50-53,79-82,91-94,106,111-136,142-143,188-191,222-224H,21-32,43-49,54-78,83-90,175-180H2,1-9H3,(H2,181,225)(H,192,234)(H,193,246)(H,194,226)(H,195,236)(H,196,235)(H,197,237)(H,198,242)(H,199,243)(H,200,255)(H,201,257)(H,202,256)(H,203,253)(H,204,254)(H,205,249)(H,206,238)(H,207,240)(H,208,239)(H,209,244)(H,210,247)(H,211,248)(H,212,258)(H,213,251)(H,214,233)(H,215,241)(H,216,250)(H,217,259)(H,218,260)(H,219,261)(H,220,245)(H,221,252)(H,227,228)(H,229,230)(H,231,232)(H4,182,183,186)(H4,184,185,187)/t94-,106+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,142+,143+/m1/s1
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| InChIKey |
QNKZEONOQHPXDA-PCSBBOSSSA-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