General Information of the Compound
| Compound ID |
CP0906061
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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-1-(9H-fluoren-9-yl)-36,39,45-tris(3-guanidinopropyl)-3,28,31,34,37,40,43-heptaoxo-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 |
C129H202BrN35O30
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| Molecular Weight |
2803.154
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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)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/C129H202BrN35O30/c1-7-8-32-94(116(178)162-129(4,5)123(186)161-100(122(184)185)73-82-41-43-83(130)44-42-82)155-117(179)102-39-24-55-164(102)107(169)76-148-108(170)90(33-16-18-48-131)151-114(176)99(74-84-75-142-79-149-84)159-115(177)101(77-166)160-119(181)104(71-80(2)3)163(6)120(182)96(37-22-52-145-126(138)139)157-118(180)103-40-25-56-165(103)121(183)97(38-23-53-146-127(140)141)156-112(174)95(45-46-105(133)167)154-111(173)92(35-20-50-143-124(134)135)152-110(172)93(36-21-51-144-125(136)137)153-113(175)98(72-81-26-10-9-11-27-81)158-109(171)91(34-17-19-49-132)150-106(168)47-57-188-59-61-190-63-65-192-67-69-194-70-68-193-66-64-191-62-60-189-58-54-147-128(187)195-78-89-87-30-14-12-28-85(87)86-29-13-15-31-88(86)89/h9-15,26-31,41-44,75,79-80,89-104,166H,7-8,16-25,32-40,45-74,76-78,131-132H2,1-6H3,(H2,133,167)(H,142,149)(H,147,187)(H,148,170)(H,150,168)(H,151,176)(H,152,172)(H,153,175)(H,154,173)(H,155,179)(H,156,174)(H,157,180)(H,158,171)(H,159,177)(H,160,181)(H,161,186)(H,162,178)(H,184,185)(H4,134,135,143)(H4,136,137,144)(H4,138,139,145)(H4,140,141,146)/t90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-/m0/s1
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| InChIKey |
WAWCRLSQMDCJPJ-PVUNVYOASA-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