General Information of the Compound
| Compound ID |
CP0956816
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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-((26S,29S,32S,35S,38S,41S)-1-amino-38-(3-amino-3-oxopropyl)-26-(4-aminobutyl)-29-benzyl-32,35,41-tris(3-guanidinopropyl)-24,27,30,33,36,39-hexaoxo-3,6,9,12,15,18,21-heptaoxa-25,28,31,34,37,40-hexaazadotetracontane)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 |
C114H192BrN35O28
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| Molecular Weight |
2580.911
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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)CCOCCOCCOCCOCCOCCOCCOCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
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| InChI |
InChI=1S/C114H192BrN35O28/c1-7-8-24-80(102(163)147-114(4,5)109(171)146-86(108(169)170)65-73-33-35-74(115)36-34-73)140-103(164)88-31-20-47-149(88)93(154)68-133-94(155)76(25-12-14-40-116)136-100(161)85(66-75-67-128-70-134-75)144-101(162)87(69-151)145-105(166)90(63-71(2)3)148(6)106(167)82(29-18-45-131-112(124)125)142-104(165)89-32-21-48-150(89)107(168)83(30-19-46-132-113(126)127)141-98(159)81(37-38-91(119)152)139-97(158)78(27-16-43-129-110(120)121)137-96(157)79(28-17-44-130-111(122)123)138-99(160)84(64-72-22-10-9-11-23-72)143-95(156)77(26-13-15-41-117)135-92(153)39-49-172-51-53-174-55-57-176-59-61-178-62-60-177-58-56-175-54-52-173-50-42-118/h9-11,22-23,33-36,67,70-71,76-90,151H,7-8,12-21,24-32,37-66,68-69,116-118H2,1-6H3,(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)/t76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-/m0/s1
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| InChIKey |
BNAZYIMNDSKPTA-VXQIUBSWSA-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