General Information of the Compound
| Compound ID |
CP0952900
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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-((2S,3R)-2-amino-3-hydroxybutanamido)-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 |
C138H205N37O42S
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| Molecular Weight |
3086.442
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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](N)[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/C138H205N37O42S/c1-66(2)52-89(121(202)158-88(47-51-218-11)120(201)166-96(59-104(142)186)130(211)174-110(71(9)180)112(144)193)161-125(206)95(58-77-62-151-81-29-19-18-28-80(77)81)165-118(199)86(42-45-103(141)185)159-135(216)109(68(5)6)173-128(209)93(54-73-24-14-12-15-25-73)164-126(207)97(60-106(189)190)167-117(198)85(41-44-102(140)184)153-113(194)69(7)152-114(195)83(31-22-49-149-137(145)146)154-115(196)84(32-23-50-150-138(147)148)156-132(213)100(64-177)171-127(208)98(61-107(191)192)168-122(203)90(53-67(3)4)160-123(204)91(56-75-33-37-78(182)38-34-75)162-116(197)82(30-20-21-48-139)155-131(212)99(63-176)170-124(205)92(57-76-35-39-79(183)40-36-76)163-119(200)87(43-46-105(187)188)157-133(214)101(65-178)172-136(217)111(72(10)181)175-129(210)94(55-74-26-16-13-17-27-74)169-134(215)108(143)70(8)179/h12-19,24-29,33-40,62,66-72,82-101,108-111,151,176-183H,20-23,30-32,41-61,63-65,139,143H2,1-11H3,(H2,140,184)(H2,141,185)(H2,142,186)(H2,144,193)(H,152,195)(H,153,194)(H,154,196)(H,155,212)(H,156,213)(H,157,214)(H,158,202)(H,159,216)(H,160,204)(H,161,206)(H,162,197)(H,163,200)(H,164,207)(H,165,199)(H,166,201)(H,167,198)(H,168,203)(H,169,215)(H,170,205)(H,171,208)(H,172,217)(H,173,209)(H,174,211)(H,175,210)(H,187,188)(H,189,190)(H,191,192)(H4,145,146,149)(H4,147,148,150)/t69-,70+,71+,72+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,108-,109-,110-,111-/m0/s1
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| InChIKey |
UEOWYYUEZMIHPR-IAISPAPOSA-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