General Information of the Compound
| Compound ID |
CP0486515
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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-[[(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)-16,60-bis(2-amino-2-oxoethyl)-86-benzyl-45,69,92-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-4-[(4-hydroxyphenyl)methyl]-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 |
C179H269N53O46S7
|
||||||||||||||||||
| Molecular Weight |
4123.915
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC2=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@@H](N)CC(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C179H269N53O46S7/c1-90(2)66-115-146(248)199-81-137(239)201-117(69-96-34-15-12-16-35-96)154(256)208-112(55-65-279-10)152(254)203-110(42-27-60-195-177(188)189)147(249)202-108(40-21-25-58-182)150(252)223-130-86-283-285-88-132-168(270)221-126(82-233)163(265)206-111(43-28-61-196-178(190)191)153(255)230-143(94(9)234)174(276)219-120(73-100-80-194-89-200-100)156(258)204-106(38-19-23-56-180)149(251)214-119(72-99-79-198-105-37-18-17-36-103(99)105)155(257)225-128(164(266)207-107(39-20-24-57-181)148(250)213-118(70-97-47-51-101(235)52-48-97)162(264)229-141(92(5)6)172(274)210-114(144(187)246)68-95-32-13-11-14-33-95)84-281-284-87-131(224-151(253)109(41-22-26-59-183)205-159(261)123(77-139(242)243)216-157(259)121(75-135(185)237)215-160(262)124(78-140(244)245)218-171(273)134-46-31-64-232(134)176(278)125(220-167(130)269)71-98-49-53-102(236)54-50-98)169(271)226-129(85-282-280-83-127(166(268)211-115)222-145(247)104(184)74-138(240)241)165(267)209-113(44-29-62-197-179(192)193)175(277)231-63-30-45-133(231)170(272)217-122(76-136(186)238)158(260)212-116(67-91(3)4)161(263)228-142(93(7)8)173(275)227-132/h11-18,32-37,47-54,79-80,89-94,104,106-134,141-143,198,233-236H,19-31,38-46,55-78,81-88,180-184H2,1-10H3,(H2,185,237)(H2,186,238)(H2,187,246)(H,194,200)(H,199,248)(H,201,239)(H,202,249)(H,203,254)(H,204,258)(H,205,261)(H,206,265)(H,207,266)(H,208,256)(H,209,267)(H,210,274)(H,211,268)(H,212,260)(H,213,250)(H,214,251)(H,215,262)(H,216,259)(H,217,272)(H,218,273)(H,219,276)(H,220,269)(H,221,270)(H,222,247)(H,223,252)(H,224,253)(H,225,257)(H,226,271)(H,227,275)(H,228,263)(H,229,264)(H,230,255)(H,240,241)(H,242,243)(H,244,245)(H4,188,189,195)(H4,190,191,196)(H4,192,193,197)/t94-,104+,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+,133+,134+,141+,142+,143+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VGRYEIIRDYDLIT-PWPPRMTHSA-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