General Information of the Compound
| Compound ID |
CP0902705
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| Compound Name |
(2S)-6-amino-2-((2S,5S,8S,11S,14S,17S,23S,26S,35S)-35-amino-11-(4-aminobutyl)-26-benzyl-2,14-bis(3-guanidinopropyl)-23-((R)-1-hydroxyethyl)-8-(hydroxymethyl)-5,17-dimethyl-4,7,10,13,16,19,22,25,28,31,34-undecaoxo-36-phenyl-3,6,9,12,15,18,21,24,27,30,33-undecaazahexatriacontanamido)-N-((2R)-1-amino-3-(1-((2S,8S,14S,20S,26S,32S)-2,8,14,20,26,32-hexakis((1H-imidazol-5-yl)methyl)-1-amino-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaoxo-3,6,9,12,15,18,21,24,27,30,33,36-dodecaazatetracontan-40-yl)-2,5-dioxopyrrolidin-3-ylthio)-1-oxopropan-2-yl)hexanamide
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| Formula |
C120H175N49O31S
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| Molecular Weight |
2832.099
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| Canonical SMILES |
C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSC1CC(=O)N(CCCC(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(N)=O)C1=O)C(N)=O
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| InChI |
InChI=1S/C120H175N49O31S/c1-63(153-91(174)49-146-117(199)100(65(3)171)168-115(197)80(32-67-19-8-5-9-20-67)156-93(176)48-139-90(173)46-140-105(187)74(123)31-66-17-6-4-7-18-66)103(185)162-77(23-14-28-136-119(126)127)111(193)164-75(21-10-12-26-121)113(195)166-86(55-170)116(198)154-64(2)104(186)163-78(24-15-29-137-120(128)129)112(194)165-76(22-11-13-27-122)114(196)167-87(102(125)184)56-201-88-39-99(182)169(118(88)200)30-16-25-89(172)138-47-92(175)157-81(34-69-41-131-58-148-69)106(188)142-51-95(178)159-83(36-71-43-133-60-150-71)108(190)144-53-97(180)161-85(38-73-45-135-62-152-73)110(192)145-54-98(181)160-84(37-72-44-134-61-151-72)109(191)143-52-96(179)158-82(35-70-42-132-59-149-70)107(189)141-50-94(177)155-79(101(124)183)33-68-40-130-57-147-68/h4-9,17-20,40-45,57-65,74-88,100,170-171H,10-16,21-39,46-56,121-123H2,1-3H3,(H2,124,183)(H2,125,184)(H,130,147)(H,131,148)(H,132,149)(H,133,150)(H,134,151)(H,135,152)(H,138,172)(H,139,173)(H,140,187)(H,141,189)(H,142,188)(H,143,191)(H,144,190)(H,145,192)(H,146,199)(H,153,174)(H,154,198)(H,155,177)(H,156,176)(H,157,175)(H,158,179)(H,159,178)(H,160,181)(H,161,180)(H,162,185)(H,163,186)(H,164,193)(H,165,194)(H,166,195)(H,167,196)(H,168,197)(H4,126,127,136)(H4,128,129,137)/t63-,64-,65+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88?,100-/m0/s1
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| InChIKey |
JYMBNMBVBDQPDI-HYCPZOMXSA-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