General Information of the Compound
| Compound ID |
CP0966434
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22S,25S,28S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S)-19-((1H-indol-3-yl)methyl)-61-((2S,8S,11S,14S,17S,20S)-20-amino-14-(4-aminobutyl)-17-sec-butyl-2-(3-guanidinopropyl)-8-(hydroxymethyl)-11-isobutyl-21-methyl-4,7,10,13,16,19-hexaoxo-3,6,9,12,15,18-hexaazadocosanamido)-46-(3-amino-3-oxopropyl)-13-(4-aminobutyl)-37,43-di-sec-butyl-4-carbamoyl-10,52-bis(3-guanidinopropyl)-22-((R)-1-hydroxyethyl)-7,16,25,34-tetrakis(hydroxymethyl)-58-isobutyl-55-isopropyl-2,40,49-trimethyl-28-(2-(methylthio)ethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60-nonadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadecaazatetrahexacontan-64-oic acid
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| Formula |
C131H229N41O36S
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| Molecular Weight |
2986.591
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C131H229N41O36S/c1-21-68(14)100(125(205)150-72(18)106(186)169-101(69(15)22-2)127(207)167-90(59-174)108(188)148-57-96(181)152-84(44-50-209-20)115(195)165-93(62-177)122(202)172-103(73(19)178)128(208)162-88(54-74-55-146-76-34-25-24-33-75(74)76)118(198)166-91(60-175)120(200)155-78(35-26-28-45-132)111(191)154-81(39-32-49-145-131(141)142)113(193)164-92(61-176)121(201)159-85(104(136)184)51-63(4)5)170-116(196)82(40-42-94(134)179)153-105(185)71(17)149-109(189)80(38-31-48-144-130(139)140)157-124(204)99(67(12)13)168-119(199)87(53-65(8)9)161-114(194)83(41-43-97(182)183)156-110(190)77(37-30-47-143-129(137)138)151-95(180)56-147-107(187)89(58-173)163-117(197)86(52-64(6)7)160-112(192)79(36-27-29-46-133)158-126(206)102(70(16)23-3)171-123(203)98(135)66(10)11/h24-25,33-34,55,63-73,77-93,98-103,146,173-178H,21-23,26-32,35-54,56-62,132-133,135H2,1-20H3,(H2,134,179)(H2,136,184)(H,147,187)(H,148,188)(H,149,189)(H,150,205)(H,151,180)(H,152,181)(H,153,185)(H,154,191)(H,155,200)(H,156,190)(H,157,204)(H,158,206)(H,159,201)(H,160,192)(H,161,194)(H,162,208)(H,163,197)(H,164,193)(H,165,195)(H,166,198)(H,167,207)(H,168,199)(H,169,186)(H,170,196)(H,171,203)(H,172,202)(H,182,183)(H4,137,138,143)(H4,139,140,144)(H4,141,142,145)/t68-,69-,70-,71-,72-,73+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,98-,99-,100-,101-,102-,103-/m0/s1
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| InChIKey |
UAGASAJLEJWQIF-GARFIVTISA-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