General Information of the Compound
| Compound ID |
CP0882782
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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-((2S,5S,8S,11S,14S,17S,45S)-45-amino-5-(3-amino-3-oxopropyl)-17-(4-aminobutyl)-14-benzyl-2,8,11-tris(3-guanidinopropyl)-4,7,10,13,16,19,44-heptaoxo-46-phenyl-22,25,28,31,34,37,40-heptaoxa-3,6,9,12,15,18,43-heptaazahexatetracontane)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 |
C123H201BrN36O29
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| Molecular Weight |
2728.088
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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)CCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
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| InChI |
InChI=1S/C123H201BrN36O29/c1-7-8-29-88(111(174)157-123(4,5)118(182)156-94(117(180)181)71-80-38-40-81(124)41-39-80)150-112(175)96-36-23-52-159(96)101(164)74-143-103(166)84(30-15-17-45-125)146-109(172)93(72-82-73-137-76-144-82)154-110(173)95(75-161)155-114(177)98(68-77(2)3)158(6)115(178)90(34-21-49-141-121(133)134)152-113(176)97-37-24-53-160(97)116(179)91(35-22-50-142-122(135)136)151-107(170)89(42-43-99(128)162)149-106(169)86(32-19-47-139-119(129)130)147-105(168)87(33-20-48-140-120(131)132)148-108(171)92(70-79-27-13-10-14-28-79)153-104(167)85(31-16-18-46-126)145-100(163)44-54-183-56-58-185-60-62-187-64-66-189-67-65-188-63-61-186-59-57-184-55-51-138-102(165)83(127)69-78-25-11-9-12-26-78/h9-14,25-28,38-41,73,76-77,83-98,161H,7-8,15-24,29-37,42-72,74-75,125-127H2,1-6H3,(H2,128,162)(H,137,144)(H,138,165)(H,143,166)(H,145,163)(H,146,172)(H,147,168)(H,148,171)(H,149,169)(H,150,175)(H,151,170)(H,152,176)(H,153,167)(H,154,173)(H,155,177)(H,156,182)(H,157,174)(H,180,181)(H4,129,130,139)(H4,131,132,140)(H4,133,134,141)(H4,135,136,142)/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-/m0/s1
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| InChIKey |
DLFHVTYMJDQGSQ-WFYUKQESSA-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