General Information of the Compound
| Compound ID |
CP0911991
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| Compound Name |
(3S,6S,13R,16S,19S,22S,25S,28S,31S,34S,40S)-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)-40-((S)-2-acetamido-4-methylpentanamido)-16-(3-amino-3-oxopropyl)-28-(4-aminobutyl)-6,13-di-sec-butyl-31-(2-carboxyethyl)-22,34-bis(3-guanidinopropyl)-25-isopropyl-9,19-dimethyl-5,8,12,15,18,21,24,27,30,33,36,39-dodecaoxo-4,7,11,14,17,20,23,26,29,32,35,38-dodecaazadotetracontane-1,42-dicarboxylic acid
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| Formula |
C126H219N41O34S
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| Molecular Weight |
2884.458
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)C(C)CNC(=O)[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@@H](C)CC)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/C126H219N41O34S/c1-13-68(7)100(167-116(194)86(40-44-93(132)171)152-104(182)71(10)147-107(185)82(38-28-55-141-125(136)137)160-122(200)99(67(5)6)165-115(193)81(36-21-26-53-131)154-113(191)87(43-47-98(178)179)159-108(186)77(37-27-54-140-124(134)135)149-94(172)62-145-105(183)84(41-45-96(174)175)158-117(195)89(58-66(3)4)148-72(11)170)121(199)144-60-70(9)103(181)166-101(69(8)14-2)123(201)161-85(42-46-97(176)177)106(184)146-63-95(173)150-88(48-57-202-12)114(192)163-91(64-168)119(197)157-80(35-20-25-52-130)112(190)162-90(59-73-61-143-75-31-16-15-30-74(73)75)118(196)164-92(65-169)120(198)156-79(34-19-24-51-129)110(188)155-83(39-29-56-142-126(138)139)111(189)153-78(33-18-23-50-128)109(187)151-76(102(133)180)32-17-22-49-127/h15-16,30-31,61,66-71,76-92,99-101,143,168-169H,13-14,17-29,32-60,62-65,127-131H2,1-12H3,(H2,132,171)(H2,133,180)(H,144,199)(H,145,183)(H,146,184)(H,147,185)(H,148,170)(H,149,172)(H,150,173)(H,151,187)(H,152,182)(H,153,189)(H,154,191)(H,155,188)(H,156,198)(H,157,197)(H,158,195)(H,159,186)(H,160,200)(H,161,201)(H,162,190)(H,163,192)(H,164,196)(H,165,193)(H,166,181)(H,167,194)(H,174,175)(H,176,177)(H,178,179)(H4,134,135,140)(H4,136,137,141)(H4,138,139,142)/t68-,69-,70?,71-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100+,101-/m0/s1
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| InChIKey |
NYBOREXSIHJTIR-YKZWTVEFSA-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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| ChEMBL ID | |||||||||||||||||||
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