General Information of the Compound
| Compound ID |
CP0946930
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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-((S)-3-hydroxy-2-((2S,3R)-3-hydroxy-2-((S)-2-hydroxy-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-dodecaazahentetracontane-1,41-dioic acid
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| Formula |
C133H195N35O41S
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| Molecular Weight |
2972.294
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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](O)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/C133H195N35O41S/c1-64(2)49-85(116(194)151-84(44-48-210-10)115(193)159-91(56-101(137)179)125(203)167-106(68(8)172)108(138)186)154-120(198)90(55-74-60-145-78-28-18-17-27-77(74)78)158-114(192)83(41-43-100(136)178)152-130(208)105(66(5)6)166-124(202)89(51-70-23-13-11-14-24-70)157-121(199)92(57-102(180)181)160-113(191)82(40-42-99(135)177)147-109(187)67(7)146-110(188)80(30-21-46-143-132(139)140)148-111(189)81(31-22-47-144-133(141)142)150-127(205)96(62-170)164-123(201)94(59-104(184)185)161-117(195)86(50-65(3)4)153-118(196)87(52-72-32-36-75(174)37-33-72)155-112(190)79(29-19-20-45-134)149-126(204)95(61-169)163-119(197)88(53-73-34-38-76(175)39-35-73)156-122(200)93(58-103(182)183)162-128(206)97(63-171)165-131(209)107(69(9)173)168-129(207)98(176)54-71-25-15-12-16-26-71/h11-18,23-28,32-39,60,64-69,79-98,105-107,145,169-176H,19-22,29-31,40-59,61-63,134H2,1-10H3,(H2,135,177)(H2,136,178)(H2,137,179)(H2,138,186)(H,146,188)(H,147,187)(H,148,189)(H,149,204)(H,150,205)(H,151,194)(H,152,208)(H,153,196)(H,154,198)(H,155,190)(H,156,200)(H,157,199)(H,158,192)(H,159,193)(H,160,191)(H,161,195)(H,162,206)(H,163,197)(H,164,201)(H,165,209)(H,166,202)(H,167,203)(H,168,207)(H,180,181)(H,182,183)(H,184,185)(H4,139,140,143)(H4,141,142,144)/t67-,68+,69+,79-,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 |
VLSAWHWERCUCKB-HGUOCSJCSA-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