General Information of the Compound
| Compound ID |
CP0910354
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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-((30S,33S,36S,39S,42S,45S)-42-(3-amino-3-oxopropyl)-30-(4-aminobutyl)-33-benzyl-36,39,45-tris(3-guanidinopropyl)-3,28,31,34,37,40,43-heptaoxo-1-phenyl-2,7,10,13,16,19,22,25-octaoxa-4,29,32,35,38,41,44-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 |
C122H198BrN35O30
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| Molecular Weight |
2715.045
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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)OCc1ccccc1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
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| InChI |
InChI=1S/C122H198BrN35O30/c1-7-8-29-87(109(171)155-122(4,5)116(179)154-93(115(177)178)70-79-38-40-81(123)41-39-79)148-110(172)95-36-23-52-157(95)100(162)73-141-101(163)83(30-15-17-45-124)144-107(169)92(71-82-72-135-76-142-82)152-108(170)94(74-159)153-112(174)97(68-77(2)3)156(6)113(175)89(34-21-49-138-119(131)132)150-111(173)96-37-24-53-158(96)114(176)90(35-22-50-139-120(133)134)149-105(167)88(42-43-98(126)160)147-104(166)85(32-19-47-136-117(127)128)145-103(165)86(33-20-48-137-118(129)130)146-106(168)91(69-78-25-11-9-12-26-78)151-102(164)84(31-16-18-46-125)143-99(161)44-54-181-56-58-183-60-62-185-64-66-187-67-65-186-63-61-184-59-57-182-55-51-140-121(180)188-75-80-27-13-10-14-28-80/h9-14,25-28,38-41,72,76-77,83-97,159H,7-8,15-24,29-37,42-71,73-75,124-125H2,1-6H3,(H2,126,160)(H,135,142)(H,140,180)(H,141,163)(H,143,161)(H,144,169)(H,145,165)(H,146,168)(H,147,166)(H,148,172)(H,149,167)(H,150,173)(H,151,164)(H,152,170)(H,153,174)(H,154,179)(H,155,171)(H,177,178)(H4,127,128,136)(H4,129,130,137)(H4,131,132,138)(H4,133,134,139)/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-/m0/s1
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| InChIKey |
PDTBBPOFAICKPN-OLBCGMQJSA-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