General Information of the Compound
| Compound ID |
CP0911727
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| Compound Name |
(3S,6S,10S,14S,17S,20S,23S,26S,29S,32S,35S,41S)-3-((4S,7S,10S,13S,16S,19S,22S,25S,28S)-13-((1H-indol-3-yl)methyl)-32-amino-19,25-bis(4-aminobutyl)-28-carbamoyl-22-(3-guanidinopropyl)-10-((R)-1-hydroxyethyl)-7,16-bis(hydroxymethyl)-4-(2-(methylthio)ethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazadotriacontylcarbamoyl)-41-((S)-2-acetamido-4-methylpentanamido)-17-(3-amino-3-oxopropyl)-29-(4-aminobutyl)-14-sec-butyl-32-(2-carboxyethyl)-23,35-bis(3-guanidinopropyl)-26-isopropyl-6,10,20-trimethyl-5,9,13,16,19,22,25,28,31,34,37,40-dodecaoxo-4,8,12,15,18,21,24,27,30,33,36,39-dodecaazatritetracontane-1,43-dicarboxylic acid
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| Formula |
C122H210N40O35S
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| Molecular Weight |
2829.334
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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)N[C@@H](CCCCN)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/C122H210N40O35S/c1-13-64(6)96(161-112(190)82(36-40-89(127)167)149-101(179)67(9)143-104(182)78(34-25-50-136-121(131)132)156-118(196)95(63(4)5)160-111(189)77(32-19-23-48-126)151-109(187)83(39-43-94(174)175)155-105(183)74(33-24-49-135-120(129)130)145-90(168)58-142-103(181)81(38-42-93(172)173)154-113(191)85(53-62(2)3)144-69(11)166)117(195)140-55-65(7)99(177)139-56-66(8)100(178)148-80(37-41-92(170)171)102(180)141-59-91(169)146-84(44-52-198-12)110(188)158-88(61-164)116(194)162-97(68(10)165)119(197)157-86(54-70-57-138-72-28-15-14-27-71(70)72)114(192)159-87(60-163)115(193)153-76(31-18-22-47-125)107(185)152-79(35-26-51-137-122(133)134)108(186)150-75(30-17-21-46-124)106(184)147-73(98(128)176)29-16-20-45-123/h14-15,27-28,57,62-68,73-88,95-97,138,163-165H,13,16-26,29-56,58-61,123-126H2,1-12H3,(H2,127,167)(H2,128,176)(H,139,177)(H,140,195)(H,141,180)(H,142,181)(H,143,182)(H,144,166)(H,145,168)(H,146,169)(H,147,184)(H,148,178)(H,149,179)(H,150,186)(H,151,187)(H,152,185)(H,153,193)(H,154,191)(H,155,183)(H,156,196)(H,157,197)(H,158,188)(H,159,192)(H,160,189)(H,161,190)(H,162,194)(H,170,171)(H,172,173)(H,174,175)(H4,129,130,135)(H4,131,132,136)(H4,133,134,137)/t64-,65-,66-,67-,68+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-/m0/s1
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| InChIKey |
NQZLHQZQDGMAES-LHWLRNQESA-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