General Information of the Compound
| Compound ID |
CP0967990
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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-10,19,25-tris(4-aminobutyl)-28-carbamoyl-22-(3-guanidinopropyl)-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 |
C124H215N41O34S
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| Molecular Weight |
2856.404
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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](CCCCN)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
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| InChI |
InChI=1S/C124H215N41O34S/c1-12-67(6)99(165-115(193)85(38-42-92(130)169)152-103(181)70(9)146-106(184)81(36-26-53-139-123(134)135)160-121(199)98(66(4)5)164-114(192)80(34-19-24-51-129)154-112(190)86(41-45-97(176)177)159-107(185)76(35-25-52-138-122(132)133)148-93(170)61-145-105(183)84(40-44-96(174)175)158-116(194)88(56-65(2)3)147-71(10)168)120(198)143-58-68(7)101(179)142-59-69(8)102(180)151-83(39-43-95(172)173)104(182)144-62-94(171)149-87(46-55-200-11)113(191)162-90(63-166)118(196)157-79(33-18-23-50-128)111(189)161-89(57-72-60-141-74-29-14-13-28-73(72)74)117(195)163-91(64-167)119(197)156-78(32-17-22-49-127)109(187)155-82(37-27-54-140-124(136)137)110(188)153-77(31-16-21-48-126)108(186)150-75(100(131)178)30-15-20-47-125/h13-14,28-29,60,65-70,75-91,98-99,141,166-167H,12,15-27,30-59,61-64,125-129H2,1-11H3,(H2,130,169)(H2,131,178)(H,142,179)(H,143,198)(H,144,182)(H,145,183)(H,146,184)(H,147,168)(H,148,170)(H,149,171)(H,150,186)(H,151,180)(H,152,181)(H,153,188)(H,154,190)(H,155,187)(H,156,197)(H,157,196)(H,158,194)(H,159,185)(H,160,199)(H,161,189)(H,162,191)(H,163,195)(H,164,192)(H,165,193)(H,172,173)(H,174,175)(H,176,177)(H4,132,133,138)(H4,134,135,139)(H4,136,137,140)/t67-,68-,69-,70-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,98-,99-/m0/s1
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| InChIKey |
GHOQKESCZCSWCC-DFTABRQWSA-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