General Information of the Compound
| Compound ID |
CP0962476
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| Compound Name |
(4S,7S,11S,15S,18S,21S,24S,27S,30S,33S,36S,42S)-4-((4S,7S,10S,13S,16S,20S,23S,26S,29S)-13-((1H-indol-3-yl)methyl)-33-amino-26-(4-aminobutyl)-29-carbamoyl-23-(3-guanidinopropyl)-10-((R)-1-hydroxyethyl)-7,16-bis(hydroxymethyl)-20-methyl-4-(2-(methylthio)ethyl)-2,5,8,11,14,17,21,24,27-nonaoxo-3,6,9,12,15,18,22,25,28-nonaazatritriacontylcarbamoyl)-42-((S)-2-acetamido-4-methylpentanamido)-18-(3-amino-3-oxopropyl)-30-(4-aminobutyl)-15-sec-butyl-33-(2-carboxyethyl)-24,36-bis(3-guanidinopropyl)-27-isopropyl-7,11,21-trimethyl-6,10,14,17,20,23,26,29,32,35,38,41-dodecaoxo-5,9,13,16,19,22,25,28,31,34,37,40-dodecaazapentatetracontane-1,45-dioic acid
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| Formula |
C120H205N39O35S
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| Molecular Weight |
2786.265
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)NC[C@H](C)C(=O)NC[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C120H205N39O35S/c1-14-62(6)94(158-111(188)80(34-38-87(124)164)148-100(177)66(10)141-104(181)76(32-24-47-133-119(128)129)153-116(193)93(61(4)5)157-110(187)75(30-19-22-45-123)150-108(185)81(37-41-92(171)172)152-105(182)73(31-23-46-132-118(126)127)143-88(165)56-140-102(179)79(36-40-91(169)170)151-112(189)83(50-60(2)3)142-68(12)163)115(192)138-52-63(7)97(174)136-53-64(8)99(176)147-78(35-39-90(167)168)101(178)139-57-89(166)144-82(42-49-195-13)109(186)156-86(59-161)114(191)159-95(67(11)162)117(194)154-84(51-69-55-135-71-27-16-15-26-70(69)71)113(190)155-85(58-160)103(180)137-54-65(9)98(175)146-77(33-25-48-134-120(130)131)107(184)149-74(29-18-21-44-122)106(183)145-72(96(125)173)28-17-20-43-121/h15-16,26-27,55,60-67,72-86,93-95,135,160-162H,14,17-25,28-54,56-59,121-123H2,1-13H3,(H2,124,164)(H2,125,173)(H,136,174)(H,137,180)(H,138,192)(H,139,178)(H,140,179)(H,141,181)(H,142,163)(H,143,165)(H,144,166)(H,145,183)(H,146,175)(H,147,176)(H,148,177)(H,149,184)(H,150,185)(H,151,189)(H,152,182)(H,153,193)(H,154,194)(H,155,190)(H,156,186)(H,157,187)(H,158,188)(H,159,191)(H,167,168)(H,169,170)(H,171,172)(H4,126,127,132)(H4,128,129,133)(H4,130,131,134)/t62-,63-,64-,65-,66-,67+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,93-,94-,95-/m0/s1
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| InChIKey |
QKZWQKTVJIVOME-BSZXBDANSA-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