General Information of the Compound
| Compound ID |
CP0968809
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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-(3,4-difluorophenyl)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 |
C134H196F2N36O40S
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| Molecular Weight |
3021.317
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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)Cc1ccc(F)c(F)c1)[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/C134H196F2N36O40S/c1-63(2)48-88(119(199)156-87(43-47-213-10)118(198)164-94(56-102(141)182)127(207)171-107(67(8)176)109(142)189)159-123(203)93(55-73-59-149-80-23-15-14-22-76(73)80)163-116(196)85(38-41-101(140)181)157-131(211)106(65(5)6)170-126(206)92(52-69-20-12-11-13-21-69)162-124(204)95(57-104(185)186)165-115(195)84(37-40-100(139)180)151-110(190)66(7)150-112(192)82(25-18-45-147-133(143)144)152-113(193)83(26-19-46-148-134(145)146)154-129(209)98(61-174)168-125(205)96(58-105(187)188)166-120(200)89(49-64(3)4)158-121(201)90(53-70-27-32-74(178)33-28-70)160-114(194)81(24-16-17-44-137)153-128(208)97(60-173)167-122(202)91(54-71-29-34-75(179)35-30-71)161-117(197)86(39-42-103(183)184)155-130(210)99(62-175)169-132(212)108(68(9)177)172-111(191)79(138)51-72-31-36-77(135)78(136)50-72/h11-15,20-23,27-36,50,59,63-68,79,81-99,106-108,149,173-179H,16-19,24-26,37-49,51-58,60-62,137-138H2,1-10H3,(H2,139,180)(H2,140,181)(H2,141,182)(H2,142,189)(H,150,192)(H,151,190)(H,152,193)(H,153,208)(H,154,209)(H,155,210)(H,156,199)(H,157,211)(H,158,201)(H,159,203)(H,160,194)(H,161,197)(H,162,204)(H,163,196)(H,164,198)(H,165,195)(H,166,200)(H,167,202)(H,168,205)(H,169,212)(H,170,206)(H,171,207)(H,172,191)(H,183,184)(H,185,186)(H,187,188)(H4,143,144,147)(H4,145,146,148)/t66-,67+,68+,79-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,106-,107-,108-/m0/s1
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| InChIKey |
SKDLUDIKDIBQJX-JBAJZNATSA-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