General Information of the Compound
| Compound ID |
CP0966240
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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)-30-(4-aminobutyl)-21-(carboxymethyl)-12,15-bis(3-guanidinopropyl)-39-((2S)-3-hydroxy-2-((2S,3R)-3-hydroxy-2-(2-methyl-3-phenylpropanamido)butanamido)propanamido)-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 |
C135H199N35O40S
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| Molecular Weight |
2984.349
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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(C)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/C135H199N35O40S/c1-66(2)52-89(120(197)154-88(47-51-211-11)119(196)162-95(59-103(139)180)128(205)169-108(71(9)174)110(140)187)157-124(201)94(58-77-62-147-81-29-19-18-28-80(77)81)161-117(194)86(42-45-102(138)179)155-132(209)107(68(5)6)168-127(204)93(55-74-26-16-13-17-27-74)160-125(202)96(60-105(183)184)163-116(193)85(41-44-101(137)178)149-112(189)70(8)148-113(190)83(31-22-49-145-134(141)142)150-114(191)84(32-23-50-146-135(143)144)152-130(207)99(64-172)166-126(203)97(61-106(185)186)164-121(198)90(53-67(3)4)156-122(199)91(56-75-33-37-78(176)38-34-75)158-115(192)82(30-20-21-48-136)151-129(206)98(63-171)165-123(200)92(57-76-35-39-79(177)40-36-76)159-118(195)87(43-46-104(181)182)153-131(208)100(65-173)167-133(210)109(72(10)175)170-111(188)69(7)54-73-24-14-12-15-25-73/h12-19,24-29,33-40,62,66-72,82-100,107-109,147,171-177H,20-23,30-32,41-61,63-65,136H2,1-11H3,(H2,137,178)(H2,138,179)(H2,139,180)(H2,140,187)(H,148,190)(H,149,189)(H,150,191)(H,151,206)(H,152,207)(H,153,208)(H,154,197)(H,155,209)(H,156,199)(H,157,201)(H,158,192)(H,159,195)(H,160,202)(H,161,194)(H,162,196)(H,163,193)(H,164,198)(H,165,200)(H,166,203)(H,167,210)(H,168,204)(H,169,205)(H,170,188)(H,181,182)(H,183,184)(H,185,186)(H4,141,142,145)(H4,143,144,146)/t69?,70-,71+,72+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,107-,108-,109-/m0/s1
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| InChIKey |
SLUHHCLMGIFHKG-WIIHNZBCSA-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