General Information of the Compound
| Compound ID |
CP0510125
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-3-amino-4-oxo-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)-22,36,95-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-30-[[(2S)-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-86-benzyl-4-[(2S)-butan-2-yl]-45,69,92-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-4-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]butanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C181H269N53O45S7
|
||||||||||||||||||
| Molecular Weight |
4131.938
|
||||||||||||||||||
| 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](Cc2c[nH]cn2)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](Cc2c[nH]c3ccccc23)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/C181H269N53O45S7/c1-13-94(10)144-178(279)234-63-34-50-135(234)173(274)220-126(77-141(245)246)162(263)217-123(74-136(186)238)159(260)218-125(76-140(243)244)161(262)207-110(45-26-29-58-184)152(253)224-131-86-284-283-85-130(168(269)216-120(70-99-78-199-106-41-22-20-39-103(99)106)156(257)214-119(69-98-51-53-102(237)54-52-98)164(265)230-142(92(6)7)174(275)211-115(146(188)247)67-96-35-16-14-17-36-96)226-157(258)121(71-100-79-200-107-42-23-21-40-104(100)107)215-150(251)108(43-24-27-56-182)206-158(259)122(72-101-80-195-89-202-101)221-176(277)145(95(11)236)232-154(255)112(47-31-60-197-180(191)192)208-165(266)127(82-235)222-169(270)132-87-285-286-88-133(171(272)231-144)225-151(252)109(44-25-28-57-183)204-149(250)111(46-30-59-196-179(189)190)205-153(254)113(55-64-280-12)209-155(256)118(68-97-37-18-15-19-38-97)203-138(240)81-201-148(249)116(65-90(2)3)212-167(268)128(223-147(248)105(185)73-139(241)242)83-281-282-84-129(227-170(131)271)166(267)210-114(48-32-61-198-181(193)194)177(278)233-62-33-49-134(233)172(273)219-124(75-137(187)239)160(261)213-117(66-91(4)5)163(264)229-143(93(8)9)175(276)228-132/h14-23,35-42,51-54,78-80,89-95,105,108-135,142-145,199-200,235-237H,13,24-34,43-50,55-77,81-88,182-185H2,1-12H3,(H2,186,238)(H2,187,239)(H2,188,247)(H,195,202)(H,201,249)(H,203,240)(H,204,250)(H,205,254)(H,206,259)(H,207,262)(H,208,266)(H,209,256)(H,210,267)(H,211,275)(H,212,268)(H,213,261)(H,214,257)(H,215,251)(H,216,269)(H,217,263)(H,218,260)(H,219,273)(H,220,274)(H,221,277)(H,222,270)(H,223,248)(H,224,253)(H,225,252)(H,226,258)(H,227,271)(H,228,276)(H,229,264)(H,230,265)(H,231,272)(H,232,255)(H,241,242)(H,243,244)(H,245,246)(H4,189,190,196)(H4,191,192,197)(H4,193,194,198)/t94-,95+,105-,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-,134-,135-,142-,143-,144-,145-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QRNSMWNGRGMRRH-ZOJDNTKOSA-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