General Information of the Compound
| Compound ID |
CP0882763
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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-((18S,21S,24S,27S,30S,33S)-30-(3-amino-3-oxopropyl)-18-(4-aminobutyl)-21-benzyl-1-(9H-fluoren-9-yl)-24,27,33-tris(3-guanidinopropyl)-3,16,19,22,25,28,31-heptaoxo-2,7,10,13-tetraoxa-4,17,20,23,26,29,32-heptaazatetratriacontane)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 |
C121H186BrN35O26
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| Molecular Weight |
2626.942
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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)CCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
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| InChI |
InChI=1S/C121H186BrN35O26/c1-7-8-32-86(108(170)154-121(4,5)115(178)153-92(114(176)177)65-74-41-43-75(122)44-42-74)147-109(171)94-39-24-55-156(94)99(161)68-140-100(162)82(33-16-18-48-123)143-106(168)91(66-76-67-134-71-141-76)151-107(169)93(69-158)152-111(173)96(63-72(2)3)155(6)112(174)88(37-22-52-137-118(130)131)149-110(172)95-40-25-56-157(95)113(175)89(38-23-53-138-119(132)133)148-104(166)87(45-46-97(125)159)146-103(165)84(35-20-50-135-116(126)127)144-102(164)85(36-21-51-136-117(128)129)145-105(167)90(64-73-26-10-9-11-27-73)150-101(163)83(34-17-19-49-124)142-98(160)47-57-180-59-61-182-62-60-181-58-54-139-120(179)183-70-81-79-30-14-12-28-77(79)78-29-13-15-31-80(78)81/h9-15,26-31,41-44,67,71-72,81-96,158H,7-8,16-25,32-40,45-66,68-70,123-124H2,1-6H3,(H2,125,159)(H,134,141)(H,139,179)(H,140,162)(H,142,160)(H,143,168)(H,144,164)(H,145,167)(H,146,165)(H,147,171)(H,148,166)(H,149,172)(H,150,163)(H,151,169)(H,152,173)(H,153,178)(H,154,170)(H,176,177)(H4,126,127,135)(H4,128,129,136)(H4,130,131,137)(H4,132,133,138)/t82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-/m0/s1
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| InChIKey |
LOECSGUTAUQGIB-YZCAGTBWSA-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