General Information of the Compound
| Compound ID |
CP0868686
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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-amino-3-(naphthalen-2-yl)propanamido)-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 |
C138H200N36O40S
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| Molecular Weight |
3035.397
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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](N)Cc1ccc2ccccc2c1)[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/C138H200N36O40S/c1-67(2)52-92(123(201)158-91(47-51-215-10)122(200)166-98(60-106(143)184)131(209)173-111(71(8)178)113(144)191)161-127(205)97(59-79-63-151-84-27-17-16-26-82(79)84)165-120(198)89(42-45-105(142)183)159-135(213)110(69(5)6)172-130(208)96(56-73-22-12-11-13-23-73)164-128(206)99(61-108(187)188)167-119(197)88(41-44-104(141)182)153-114(192)70(7)152-116(194)86(29-20-49-149-137(145)146)154-117(195)87(30-21-50-150-138(147)148)156-133(211)102(65-176)170-129(207)100(62-109(189)190)168-124(202)93(53-68(3)4)160-125(203)94(57-74-32-37-80(180)38-33-74)162-118(196)85(28-18-19-48-139)155-132(210)101(64-175)169-126(204)95(58-75-34-39-81(181)40-35-75)163-121(199)90(43-46-107(185)186)157-134(212)103(66-177)171-136(214)112(72(9)179)174-115(193)83(140)55-76-31-36-77-24-14-15-25-78(77)54-76/h11-17,22-27,31-40,54,63,67-72,83,85-103,110-112,151,175-181H,18-21,28-30,41-53,55-62,64-66,139-140H2,1-10H3,(H2,141,182)(H2,142,183)(H2,143,184)(H2,144,191)(H,152,194)(H,153,192)(H,154,195)(H,155,210)(H,156,211)(H,157,212)(H,158,201)(H,159,213)(H,160,203)(H,161,205)(H,162,196)(H,163,199)(H,164,206)(H,165,198)(H,166,200)(H,167,197)(H,168,202)(H,169,204)(H,170,207)(H,171,214)(H,172,208)(H,173,209)(H,174,193)(H,185,186)(H,187,188)(H,189,190)(H4,145,146,149)(H4,147,148,150)/t70-,71+,72+,83-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,110-,111-,112-/m0/s1
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| InChIKey |
AYKFBPKKKPHHNX-TZGDBOEKSA-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