General Information of the Compound
| Compound ID |
CP0447935
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-3-amino-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)-30-[[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-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-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-77-yl]amino]-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C162H253N51O43S7
|
||||||||||||||||||
| Molecular Weight |
3827.589
|
||||||||||||||||||
| 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](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(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/C162H253N51O43S7/c1-11-83(8)127-159(256)213-56-29-42-119(213)155(252)200-110(68-125(224)225)145(242)197-107(65-120(168)217)142(239)198-109(67-124(222)223)144(241)188-96(37-20-24-51-166)136(233)204-115-76-261-259-74-113(148(245)190-93(34-17-21-48-163)133(230)193-101(129(170)226)60-86-43-45-89(216)46-44-86)206-140(237)105(62-87-69-181-92-33-16-15-32-90(87)92)196-134(231)94(35-18-22-49-164)187-141(238)106(63-88-70-177-79-183-88)201-157(254)128(84(9)215)211-138(235)98(39-26-53-179-161(173)174)189-147(244)111(72-214)202-151(248)116-77-262-263-78-117(153(250)210-127)205-135(232)95(36-19-23-50-165)185-132(229)97(38-25-52-178-160(171)172)186-137(234)99(47-57-257-10)191-139(236)104(61-85-30-13-12-14-31-85)184-122(219)71-182-131(228)102(58-80(2)3)194-150(247)112(203-130(227)91(167)64-123(220)221)73-258-260-75-114(207-152(115)249)149(246)192-100(40-27-54-180-162(175)176)158(255)212-55-28-41-118(212)154(251)199-108(66-121(169)218)143(240)195-103(59-81(4)5)146(243)209-126(82(6)7)156(253)208-116/h12-16,30-33,43-46,69-70,79-84,91,93-119,126-128,181,214-216H,11,17-29,34-42,47-68,71-78,163-167H2,1-10H3,(H2,168,217)(H2,169,218)(H2,170,226)(H,177,183)(H,182,228)(H,184,219)(H,185,229)(H,186,234)(H,187,238)(H,188,241)(H,189,244)(H,190,245)(H,191,236)(H,192,246)(H,193,230)(H,194,247)(H,195,240)(H,196,231)(H,197,242)(H,198,239)(H,199,251)(H,200,252)(H,201,254)(H,202,248)(H,203,227)(H,204,233)(H,205,232)(H,206,237)(H,207,249)(H,208,253)(H,209,243)(H,210,250)(H,211,235)(H,220,221)(H,222,223)(H,224,225)(H4,171,172,178)(H4,173,174,179)(H4,175,176,180)/t83-,84+,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,126-,127-,128-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
FBIRCPQYPGWSGY-YTOPPVKDSA-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