General Information of the Compound
| Compound ID |
CP0949722
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[(2S)-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-(3-carbamimidamidopropyl)-24-(2-carbamoylethyl)-13,51,74-tris(2-carboxyethyl)-45-(carboxymethyl)-39-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-7-[(4-hydroxyphenyl)methyl]-30,36,68-tris(1H-indol-3-ylmethyl)-71-(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]-4-methylpentanamido]-3-(1H-indol-3-yl)propanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C171H245N43O44S7
|
||||||||||||||||||
| Molecular Weight |
3831.567
|
||||||||||||||||||
| Canonical SMILES |
CSCC[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](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[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](Cc4c[nH]c5ccccc45)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C171H245N43O44S7/c1-87(2)66-119-154(241)203-123(71-94-76-183-105-33-14-10-29-100(94)105)157(244)209-129(163(250)193-109(37-18-23-60-173)145(232)188-108(36-17-22-59-172)144(231)189-110(38-19-24-61-174)147(234)199-120(67-88(3)4)155(242)205-126(170(257)258)73-96-78-185-107-35-16-12-31-102(96)107)82-261-263-84-131-167(254)210-130-83-262-260-81-128(207-142(229)103(177)68-91-42-46-97(217)47-43-91)162(249)196-115(50-54-134(178)219)150(237)191-111(39-20-25-62-175)148(235)201-122(70-93-75-182-104-32-13-9-28-99(93)104)156(243)198-118(58-65-259-8)153(240)202-124(72-95-77-184-106-34-15-11-30-101(95)106)160(247)214-141(90(7)216)169(256)212-133(166(253)204-125(74-139(227)228)158(245)206-127(80-215)161(248)195-116(52-56-137(223)224)151(238)192-113(41-27-64-181-171(179)180)146(233)190-112(149(236)208-131)40-21-26-63-176)86-265-264-85-132(165(252)197-117(152(239)200-119)53-57-138(225)226)211-168(255)140(89(5)6)213-159(246)121(69-92-44-48-98(218)49-45-92)187-135(220)79-186-143(230)114(194-164(130)251)51-55-136(221)222/h9-16,28-35,42-49,75-78,87-90,103,108-133,140-141,182-185,215-218H,17-27,36-41,50-74,79-86,172-177H2,1-8H3,(H2,178,219)(H,186,230)(H,187,220)(H,188,232)(H,189,231)(H,190,233)(H,191,237)(H,192,238)(H,193,250)(H,194,251)(H,195,248)(H,196,249)(H,197,252)(H,198,243)(H,199,234)(H,200,239)(H,201,235)(H,202,240)(H,203,241)(H,204,253)(H,205,242)(H,206,245)(H,207,229)(H,208,236)(H,209,244)(H,210,254)(H,211,255)(H,212,256)(H,213,246)(H,214,247)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,257,258)(H4,179,180,181)/t90-,103+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,140+,141+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
OATCDCCMPZEAAY-SRBFOYSHSA-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