General Information of the Compound
| Compound ID |
CP0949720
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| Compound Name |
(2S)-2-[(2S)-2-[(2S,3S)-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]-3-methylpentanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanoic acid
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| Structure |
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| Formula |
C173H261N47O40S7
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| Molecular Weight |
3863.749
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
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| InChI |
InChI=1S/C173H261N47O40S7/c1-14-92(10)140(169(257)209-122(69-90(6)7)155(243)210-127(171(259)260)74-99-79-190-109-42-22-18-38-104(99)109)219-153(241)114(47-27-32-63-178)198-145(233)110(43-23-28-59-174)195-146(234)111(44-24-29-60-175)199-163(251)130-83-263-265-85-132-167(255)215-131-84-264-262-82-129(212-143(231)105(179)70-95-50-52-100(223)53-51-95)162(250)202-118(54-56-135(180)224)151(239)197-112(45-25-30-61-176)148(236)205-123(71-96-76-187-106-39-19-15-35-101(96)106)156(244)203-119(58-66-261-13)152(240)206-125(73-98-78-189-108-41-21-17-37-103(98)108)160(248)220-141(94(12)222)170(258)217-134(166(254)208-126(75-138(228)229)158(246)211-128(81-221)161(249)192-93(11)142(230)194-115(48-33-64-185-172(181)182)147(235)196-113(150(238)213-132)46-26-31-62-177)87-267-266-86-133(216-168(256)139(91(8)9)218-159(247)120(67-88(2)3)193-136(225)80-191-144(232)117(201-164(131)252)55-57-137(226)227)165(253)200-116(49-34-65-186-173(183)184)149(237)204-121(68-89(4)5)154(242)207-124(157(245)214-130)72-97-77-188-107-40-20-16-36-102(97)107/h15-22,35-42,50-53,76-79,88-94,105,110-134,139-141,187-190,221-223H,14,23-34,43-49,54-75,80-87,174-179H2,1-13H3,(H2,180,224)(H,191,232)(H,192,249)(H,193,225)(H,194,230)(H,195,234)(H,196,235)(H,197,239)(H,198,233)(H,199,251)(H,200,253)(H,201,252)(H,202,250)(H,203,244)(H,204,237)(H,205,236)(H,206,240)(H,207,242)(H,208,254)(H,209,257)(H,210,243)(H,211,246)(H,212,231)(H,213,238)(H,214,245)(H,215,255)(H,216,256)(H,217,258)(H,218,247)(H,219,241)(H,220,248)(H,226,227)(H,228,229)(H,259,260)(H4,181,182,185)(H4,183,184,186)/t92-,93-,94+,105-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,139-,140-,141-/m0/s1
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| InChIKey |
NUDCOUZYTPRIML-AXCGLNHNSA-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