General Information of the Compound
| Compound ID |
CP0956817
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| Compound Name |
(S)-2-(2-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-15-((1H-imidazol-4-yl)methyl)-1-amino-6-((S)-1-((28S,31S,34S,37S,40S,43S)-40-(3-amino-3-oxopropyl)-28-(4-aminobutyl)-31-benzyl-34,37,43-tris(3-guanidinopropyl)-26,29,32,35,38,41-hexaoxo-2,5,8,11,14,17,20,23-octaoxa-27,30,33,36,39,42-hexaazatetratetracontane)pyrrolidine-2-carboxamido)-18-(4-aminobutyl)-12-(hydroxymethyl)-1-imino-9-isobutyl-8-methyl-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosane)pyrrolidine-2-carboxamido)hexanamido)-2-methylpropanamido)-3-(4-bromophenyl)propanoic acid
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| Formula |
C115H193BrN34O29
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| Molecular Weight |
2595.922
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
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| InChI |
InChI=1S/C115H193BrN34O29/c1-8-9-25-81(103(163)147-115(4,5)110(171)146-87(109(169)170)66-74-34-36-75(116)37-35-74)140-104(164)89-32-21-47-149(89)94(154)69-133-95(155)77(26-13-15-41-117)136-101(161)86(67-76-68-128-71-134-76)144-102(162)88(70-151)145-106(166)91(64-72(2)3)148(6)107(167)83(30-19-45-131-113(124)125)142-105(165)90-33-22-48-150(90)108(168)84(31-20-46-132-114(126)127)141-99(159)82(38-39-92(119)152)139-98(158)79(28-17-43-129-111(120)121)137-97(157)80(29-18-44-130-112(122)123)138-100(160)85(65-73-23-11-10-12-24-73)143-96(156)78(27-14-16-42-118)135-93(153)40-49-173-52-53-175-56-57-177-60-61-179-63-62-178-59-58-176-55-54-174-51-50-172-7/h10-12,23-24,34-37,68,71-72,77-91,151H,8-9,13-22,25-33,38-67,69-70,117-118H2,1-7H3,(H2,119,152)(H,128,134)(H,133,155)(H,135,153)(H,136,161)(H,137,157)(H,138,160)(H,139,158)(H,140,164)(H,141,159)(H,142,165)(H,143,156)(H,144,162)(H,145,166)(H,146,171)(H,147,163)(H,169,170)(H4,120,121,129)(H4,122,123,130)(H4,124,125,131)(H4,126,127,132)/t77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-/m0/s1
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| InChIKey |
LUIWSXCBCKMYNM-KBTGXBQNSA-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