General Information of the Compound
| Compound ID |
CP0921337
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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-{[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]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
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C169H252N46O41S8
|
||||||||||||||||||
| Molecular Weight |
3840.692
|
||||||||||||||||||
| Canonical SMILES |
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)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](CCC(=O)O)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](CCSC)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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C169H252N46O41S8/c1-87(2)67-118-152(240)204-121(71-93-76-184-103-36-16-12-32-98(93)103)155(243)210-127(160(248)194-107(40-20-25-59-171)142(230)189-106(39-19-24-58-170)141(229)190-108(41-21-26-60-172)144(232)201-119(68-88(3)4)153(241)206-124(167(255)256-8)73-95-78-186-105-38-18-14-34-100(95)105)82-260-262-84-129-164(252)211-128-83-261-259-81-126(208-139(227)101(175)69-91-46-48-96(218)49-47-91)159(247)198-114(50-53-132(176)219)148(236)192-109(42-22-27-61-173)145(233)202-120(70-92-75-183-102-35-15-11-31-97(92)102)154(242)199-117(57-66-258-10)150(238)203-122(72-94-77-185-104-37-17-13-33-99(94)104)157(245)215-138(90(7)217)166(254)213-131(163(251)205-123(74-136(225)226)156(244)207-125(80-216)158(246)197-115(52-55-135(223)224)149(237)193-111(44-29-63-181-168(177)178)143(231)191-110(147(235)209-129)43-23-28-62-174)86-264-263-85-130(162(250)195-112(146(234)200-118)45-30-64-182-169(179)180)212-165(253)137(89(5)6)214-151(239)116(56-65-257-9)188-133(220)79-187-140(228)113(196-161(128)249)51-54-134(221)222/h11-18,31-38,46-49,75-78,87-90,101,106-131,137-138,183-186,216-218H,19-30,39-45,50-74,79-86,170-175H2,1-10H3,(H2,176,219)(H,187,228)(H,188,220)(H,189,230)(H,190,229)(H,191,231)(H,192,236)(H,193,237)(H,194,248)(H,195,250)(H,196,249)(H,197,246)(H,198,247)(H,199,242)(H,200,234)(H,201,232)(H,202,233)(H,203,238)(H,204,240)(H,205,251)(H,206,241)(H,207,244)(H,208,227)(H,209,235)(H,210,243)(H,211,252)(H,212,253)(H,213,254)(H,214,239)(H,215,245)(H,221,222)(H,223,224)(H,225,226)(H4,177,178,181)(H4,179,180,182)/t90-,101+,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+,137+,138+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VWXLFNUWVGBFPL-OGKXREFASA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
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