General Information of the Compound
| Compound ID |
CP0511179
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| Compound Name |
(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-60-(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,69,92-tris(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-54-propan-2-yl-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-77-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C177H272N52O46S7
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| Molecular Weight |
4088.91
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C1=O)C(C)C
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| InChI |
InChI=1S/C177H272N52O46S7/c1-13-93(10)140-174(275)229-65-34-49-131(229)169(270)215-122(77-137(241)242)158(259)205-110(54-55-134(235)236)150(251)213-121(76-136(239)240)157(258)202-107(44-25-29-60-181)149(250)219-127-85-280-278-83-125(162(263)204-105(42-23-27-58-179)146(247)211-117(71-97-50-52-100(232)53-51-97)160(261)225-138(91(6)7)170(271)208-113(142(184)243)69-95-35-16-14-17-36-95)221-154(255)118(72-98-78-195-103-40-21-20-39-101(98)103)212-147(248)104(41-22-26-57-178)201-155(256)119(73-99-79-191-88-197-99)216-172(273)141(94(11)231)227-152(253)109(46-31-62-193-176(187)188)203-161(262)123(81-230)217-165(266)128-86-281-282-87-129(167(268)226-140)220-148(249)106(43-24-28-59-180)199-145(246)108(45-30-61-192-175(185)186)200-151(252)111(56-66-276-12)206-153(254)116(70-96-37-18-15-19-38-96)198-133(234)80-196-144(245)114(67-89(2)3)209-164(265)124(218-143(244)102(182)74-135(237)238)82-277-279-84-126(222-166(127)267)163(264)207-112(47-32-63-194-177(189)190)173(274)228-64-33-48-130(228)168(269)214-120(75-132(183)233)156(257)210-115(68-90(4)5)159(260)224-139(92(8)9)171(272)223-128/h14-21,35-40,50-53,78-79,88-94,102,104-131,138-141,195,230-232H,13,22-34,41-49,54-77,80-87,178-182H2,1-12H3,(H2,183,233)(H2,184,243)(H,191,197)(H,196,245)(H,198,234)(H,199,246)(H,200,252)(H,201,256)(H,202,258)(H,203,262)(H,204,263)(H,205,259)(H,206,254)(H,207,264)(H,208,271)(H,209,265)(H,210,257)(H,211,247)(H,212,248)(H,213,251)(H,214,269)(H,215,270)(H,216,273)(H,217,266)(H,218,244)(H,219,250)(H,220,249)(H,221,255)(H,222,267)(H,223,272)(H,224,260)(H,225,261)(H,226,268)(H,227,253)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H4,185,186,192)(H4,187,188,193)(H4,189,190,194)/t93-,94+,102-,104-,105-,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-,131-,138-,139-,140-,141-/m0/s1
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| InChIKey |
OFNFJDKVPLVJEB-PHGCRLBGSA-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: PT03043, Sodium channel protein type 4 subunit alpha
Protein ID: PT01105, Sodium channel protein type 5 subunit alpha
Protein ID: PT01000, Sodium channel protein type 9 subunit alpha