General Information of the Compound
| Compound ID |
CP0882558
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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)-39-((S)-2-((2S,3R)-2-((S)-2-acetamido-3-phenylpropanamido)-3-hydroxybutanamido)-3-hydroxypropanamido)-6-(3-amino-3-oxopropyl)-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-dodecaazadotetracontane-1,42-dioic acid
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| Formula |
C136H200N36O41S
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| Molecular Weight |
3027.374
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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](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)[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/C136H200N36O41S/c1-66(2)52-89(120(199)156-88(47-51-214-11)119(198)164-96(59-104(140)183)129(208)171-109(70(8)176)111(141)190)159-124(203)95(58-77-62-148-81-29-19-18-28-80(77)81)163-117(196)86(42-45-103(139)182)157-133(212)108(68(5)6)170-128(207)94(55-74-26-16-13-17-27-74)162-125(204)97(60-106(186)187)165-116(195)85(41-44-102(138)181)151-112(191)69(7)149-113(192)83(31-22-49-146-135(142)143)152-114(193)84(32-23-50-147-136(144)145)154-131(210)100(64-174)168-126(205)98(61-107(188)189)166-121(200)90(53-67(3)4)158-122(201)92(56-75-33-37-78(179)38-34-75)160-115(194)82(30-20-21-48-137)153-130(209)99(63-173)167-123(202)93(57-76-35-39-79(180)40-36-76)161-118(197)87(43-46-105(184)185)155-132(211)101(65-175)169-134(213)110(71(9)177)172-127(206)91(150-72(10)178)54-73-24-14-12-15-25-73/h12-19,24-29,33-40,62,66-71,82-101,108-110,148,173-177,179-180H,20-23,30-32,41-61,63-65,137H2,1-11H3,(H2,138,181)(H2,139,182)(H2,140,183)(H2,141,190)(H,149,192)(H,150,178)(H,151,191)(H,152,193)(H,153,209)(H,154,210)(H,155,211)(H,156,199)(H,157,212)(H,158,201)(H,159,203)(H,160,194)(H,161,197)(H,162,204)(H,163,196)(H,164,198)(H,165,195)(H,166,200)(H,167,202)(H,168,205)(H,169,213)(H,170,207)(H,171,208)(H,172,206)(H,184,185)(H,186,187)(H,188,189)(H4,142,143,146)(H4,144,145,147)/t69-,70+,71+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,108-,109-,110-/m0/s1
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| InChIKey |
RTEBWZXMDRRLAA-KQSSQTBHSA-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