General Information of the Compound
| Compound ID |
CP0414647
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[(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)-77-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-16,60-bis(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,69,92-tris(3-carbamimidamidopropyl)-19-(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-13-yl]acetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C178H278N56O43S7
|
||||||||||||||||||
| Molecular Weight |
4115
|
||||||||||||||||||
| 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)CCCNC(N)=N)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](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C1=O)C(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C178H278N56O43S7/c1-13-94(10)140-174(277)234-66-35-51-132(234)169(272)220-123(78-137(243)244)158(261)217-120(75-133(184)238)155(258)218-122(77-136(241)242)157(260)207-108(46-25-29-60-182)149(252)224-128-86-282-280-84-126(162(265)209-106(44-23-27-58-180)146(249)215-117(72-98-52-54-101(237)55-53-98)160(263)230-138(92(6)7)170(273)212-113(142(186)245)70-96-36-16-14-17-37-96)226-153(256)118(73-99-79-200-104-42-21-20-40-102(99)104)216-147(250)105(43-22-26-57-179)206-154(257)119(74-100-80-195-89-202-100)221-172(275)141(95(11)236)232-151(254)110(48-32-63-198-177(191)192)208-161(264)124(82-235)222-165(268)129-87-283-284-88-130(167(270)231-140)225-148(251)107(45-24-28-59-181)204-145(248)109(47-31-62-197-176(189)190)205-150(253)111(56-67-278-12)210-152(255)116(71-97-38-18-15-19-39-97)203-135(240)81-201-144(247)114(68-90(2)3)213-164(267)125(223-143(246)103(183)41-30-61-196-175(187)188)83-279-281-85-127(227-166(128)269)163(266)211-112(49-33-64-199-178(193)194)173(276)233-65-34-50-131(233)168(271)219-121(76-134(185)239)156(259)214-115(69-91(4)5)159(262)229-139(93(8)9)171(274)228-129/h14-21,36-40,42,52-55,79-80,89-95,103,105-132,138-141,200,235-237H,13,22-35,41,43-51,56-78,81-88,179-183H2,1-12H3,(H2,184,238)(H2,185,239)(H2,186,245)(H,195,202)(H,201,247)(H,203,240)(H,204,248)(H,205,253)(H,206,257)(H,207,260)(H,208,264)(H,209,265)(H,210,255)(H,211,266)(H,212,273)(H,213,267)(H,214,259)(H,215,249)(H,216,250)(H,217,261)(H,218,258)(H,219,271)(H,220,272)(H,221,275)(H,222,268)(H,223,246)(H,224,252)(H,225,251)(H,226,256)(H,227,269)(H,228,274)(H,229,262)(H,230,263)(H,231,270)(H,232,254)(H,241,242)(H,243,244)(H4,187,188,196)(H4,189,190,197)(H4,191,192,198)(H4,193,194,199)/t94-,95+,103-,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-,132-,138-,139-,140-,141-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
OGLWRUOTLKQIOD-TYJAQSAPSA-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: 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