General Information of the Compound
| Compound ID |
CP0952899
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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-((2S,5S,8S,11S)-14-amino-8-benzyl-5,11-bis((R)-1-hydroxyethyl)-2-(hydroxymethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-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 |
C140H208N38O43S
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| Molecular Weight |
3143.494
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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(=O)[C@@H](NC(=O)CN)[C@@H](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/C140H208N38O43S/c1-67(2)52-90(123(206)160-89(47-51-222-11)122(205)168-97(59-105(145)189)132(215)177-111(71(8)182)114(146)197)163-127(210)96(58-78-63-153-82-29-19-18-28-81(78)82)167-120(203)87(42-45-104(144)188)161-136(219)110(69(5)6)176-130(213)94(54-74-24-14-12-15-25-74)166-128(211)98(60-108(193)194)169-119(202)86(41-44-103(143)187)155-115(198)70(7)154-116(199)84(31-22-49-151-139(147)148)156-117(200)85(32-23-50-152-140(149)150)158-134(217)101(65-180)173-129(212)99(61-109(195)196)170-124(207)91(53-68(3)4)162-125(208)92(56-76-33-37-79(185)38-34-76)164-118(201)83(30-20-21-48-141)157-133(216)100(64-179)172-126(209)93(57-77-35-39-80(186)40-36-77)165-121(204)88(43-46-107(191)192)159-135(218)102(66-181)174-138(221)113(73(10)184)178-131(214)95(55-75-26-16-13-17-27-75)171-137(220)112(72(9)183)175-106(190)62-142/h12-19,24-29,33-40,63,67-73,83-102,110-113,153,179-186H,20-23,30-32,41-62,64-66,141-142H2,1-11H3,(H2,143,187)(H2,144,188)(H2,145,189)(H2,146,197)(H,154,199)(H,155,198)(H,156,200)(H,157,216)(H,158,217)(H,159,218)(H,160,206)(H,161,219)(H,162,208)(H,163,210)(H,164,201)(H,165,204)(H,166,211)(H,167,203)(H,168,205)(H,169,202)(H,170,207)(H,171,220)(H,172,209)(H,173,212)(H,174,221)(H,175,190)(H,176,213)(H,177,215)(H,178,214)(H,191,192)(H,193,194)(H,195,196)(H4,147,148,151)(H4,149,150,152)/t70-,71+,72+,73+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,110-,111-,112-,113-/m0/s1
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| InChIKey |
JXFDIAVOJUVWHA-APTYEVGVSA-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