General Information of the Compound
| Compound ID |
CP0563721
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| Compound Name |
3-[(1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,44R,47S,50S,53S,56S,59R,66S,69S,75S,80S,83S,86S)-4,36-bis(4-aminobutyl)-7-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-47-(2-amino-2-oxoethyl)-44-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-75-[(2S)-butan-2-yl]-15,53,56-tris(3-carbamimidamidopropyl)-66,80-bis(2-carboxyethyl)-18,86-bis(hydroxymethyl)-21,27,30,50,83-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,74,77,78,81,84,87-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,73,76,79,82,85,88-pentacosazatricyclo[37.24.14.1112,59]octaoctacontan-69-yl]propanoic acid
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| Formula |
C146H238N44O41S6
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| Molecular Weight |
3458.179
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C146H238N44O41S6/c1-16-77(14)115-142(230)163-62-109(196)165-87(40-43-111(198)199)125(213)171-89(42-45-113(202)203)127(215)183-100-65-232-233-66-101-137(225)172-88(41-44-112(200)201)126(214)177-95(56-75(10)11)130(218)181-99(64-192)134(222)187-102(67-234-236-69-104(185-123(211)83(169-135(100)223)31-21-23-47-148)139(227)188-114(76(12)13)143(231)190-51-27-35-106(190)141(229)173-90(116(151)204)57-80-36-38-81(193)39-37-80)136(224)170-85(33-25-49-159-145(154)155)122(210)180-98(63-191)133(221)176-92(53-72(4)5)119(207)162-61-110(197)166-93(54-73(6)7)128(216)175-91(52-71(2)3)118(206)161-60-108(195)164-82(30-20-22-46-147)120(208)184-105(140(228)189-115)70-237-235-68-103(186-131(219)96(174-117(205)78(15)149)58-79-28-18-17-19-29-79)138(226)179-97(59-107(150)194)132(220)178-94(55-74(8)9)129(217)168-84(32-24-48-158-144(152)153)121(209)167-86(124(212)182-101)34-26-50-160-146(156)157/h17-19,28-29,36-39,71-78,82-106,114-115,191-193H,16,20-27,30-35,40-70,147-149H2,1-15H3,(H2,150,194)(H2,151,204)(H,161,206)(H,162,207)(H,163,230)(H,164,195)(H,165,196)(H,166,197)(H,167,209)(H,168,217)(H,169,223)(H,170,224)(H,171,213)(H,172,225)(H,173,229)(H,174,205)(H,175,216)(H,176,221)(H,177,214)(H,178,220)(H,179,226)(H,180,210)(H,181,218)(H,182,212)(H,183,215)(H,184,208)(H,185,211)(H,186,219)(H,187,222)(H,188,227)(H,189,228)(H,198,199)(H,200,201)(H,202,203)(H4,152,153,158)(H4,154,155,159)(H4,156,157,160)/t77-,78-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,114-,115-/m0/s1
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| InChIKey |
QGQPJWMMJWVWFR-XMTLNCGUSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT06093, Small conductance calcium-activated potassium channel protein 2
Protein ID: PT04088, Small conductance calcium-activated potassium channel protein 3