General Information of the Compound
| Compound ID |
CP0943121
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-3-((2S,5S,8S,11S,14S,17S,20S,23S,24R)-11-((1H-indol-3-yl)methyl)-20-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-23-carbamoyl-24-hydroxy-14-isobutyl-5-isopropyl-17-(2-(methylthio)ethyl)-3,6,9,12,15,18,21-heptaoxo-1-phenyl-4,7,10,13,16,19,22-heptaazapentacosan-2-ylcarbamoyl)-6-(3-amino-3-oxopropyl)-39-((S)-2-((2S,3R)-2-((S)-2-amino-3-phenylpropanamido)-3-hydroxybutanamido)-3-hydroxypropanamido)-30-(4-aminobutyl)-21-(carboxymethyl)-12,15-bis(3-guanidinopropyl)-27,36-bis(4-hydroxybenzyl)-18,33-bis(hydroxymethyl)-24-isobutyl-9-methyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazahentetracontane-1,41-dioic acid
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| Formula |
C133H196N36O40S
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| Molecular Weight |
2971.31
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C133H196N36O40S/c1-64(2)49-86(117(195)152-85(44-48-210-10)116(194)160-92(56-101(138)179)126(204)168-106(68(8)173)108(139)186)155-121(199)91(55-74-60-146-79-28-18-17-27-77(74)79)159-115(193)84(41-43-100(137)178)153-130(208)105(66(5)6)167-125(203)90(52-71-25-15-12-16-26-71)158-122(200)93(57-102(180)181)161-114(192)83(40-42-99(136)177)148-109(187)67(7)147-111(189)81(30-21-46-144-132(140)141)149-112(190)82(31-22-47-145-133(142)143)151-128(206)97(62-171)165-124(202)95(59-104(184)185)162-118(196)87(50-65(3)4)154-119(197)88(53-72-32-36-75(175)37-33-72)156-113(191)80(29-19-20-45-134)150-127(205)96(61-170)164-120(198)89(54-73-34-38-76(176)39-35-73)157-123(201)94(58-103(182)183)163-129(207)98(63-172)166-131(209)107(69(9)174)169-110(188)78(135)51-70-23-13-11-14-24-70/h11-18,23-28,32-39,60,64-69,78,80-98,105-107,146,170-176H,19-22,29-31,40-59,61-63,134-135H2,1-10H3,(H2,136,177)(H2,137,178)(H2,138,179)(H2,139,186)(H,147,189)(H,148,187)(H,149,190)(H,150,205)(H,151,206)(H,152,195)(H,153,208)(H,154,197)(H,155,199)(H,156,191)(H,157,201)(H,158,200)(H,159,193)(H,160,194)(H,161,192)(H,162,196)(H,163,207)(H,164,198)(H,165,202)(H,166,209)(H,167,203)(H,168,204)(H,169,188)(H,180,181)(H,182,183)(H,184,185)(H4,140,141,144)(H4,142,143,145)/t67-,68+,69+,78-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,105-,106-,107-/m0/s1
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| InChIKey |
SOAGZQHSYOCZMF-FFJMHSSISA-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