General Information of the Compound
| Compound ID |
CP0965548
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| Compound Name |
(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62S)-14-((1H-indol-3-yl)methyl)-5-(2-amino-2-oxoethyl)-17,29-bis(3-amino-3-oxopropyl)-53-(4-aminobutyl)-23-benzyl-26,44-bis(carboxymethyl)-35,38-bis(3-guanidinopropyl)-62-((S)-3-hydroxy-2-((2S,3R)-3-hydroxy-2-((S)-2-hydroxy-3-phenylpropanamido)butanamido)propanamido)-50,59-bis(4-hydroxybenzyl)-2-((R)-1-hydroxyethyl)-41,56-bis(hydroxymethyl)-11,47-diisobutyl-20-isopropyl-32-methyl-8-(2-(methylthio)ethyl)-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61-icosaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60-icosaazatetrahexacontane-1,64-dioic acid
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| Formula |
C133H194N34O42S
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| Molecular Weight |
2973.278
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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(=O)O)[C@@H](C)O
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| InChI |
InChI=1S/C133H194N34O42S/c1-64(2)49-85(115(192)150-84(44-48-210-10)114(191)158-91(56-101(137)178)124(201)167-107(69(9)172)131(208)209)153-119(196)90(55-74-60-144-78-28-18-17-27-77(74)78)157-113(190)83(41-43-100(136)177)151-129(206)105(66(5)6)165-123(200)89(51-70-23-13-11-14-24-70)156-120(197)92(57-102(179)180)159-112(189)82(40-42-99(135)176)146-108(185)67(7)145-109(186)80(30-21-46-142-132(138)139)147-110(187)81(31-22-47-143-133(140)141)149-126(203)96(62-169)163-122(199)94(59-104(183)184)160-116(193)86(50-65(3)4)152-117(194)87(52-72-32-36-75(173)37-33-72)154-111(188)79(29-19-20-45-134)148-125(202)95(61-168)162-118(195)88(53-73-34-38-76(174)39-35-73)155-121(198)93(58-103(181)182)161-127(204)97(63-170)164-130(207)106(68(8)171)166-128(205)98(175)54-71-25-15-12-16-26-71/h11-18,23-28,32-39,60,64-69,79-98,105-107,144,168-175H,19-22,29-31,40-59,61-63,134H2,1-10H3,(H2,135,176)(H2,136,177)(H2,137,178)(H,145,186)(H,146,185)(H,147,187)(H,148,202)(H,149,203)(H,150,192)(H,151,206)(H,152,194)(H,153,196)(H,154,188)(H,155,198)(H,156,197)(H,157,190)(H,158,191)(H,159,189)(H,160,193)(H,161,204)(H,162,195)(H,163,199)(H,164,207)(H,165,200)(H,166,205)(H,167,201)(H,179,180)(H,181,182)(H,183,184)(H,208,209)(H4,138,139,142)(H4,140,141,143)/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 |
FOABKOAQPOVZJV-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