General Information of the Compound
| Compound ID |
CP0946224
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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)-46-(4-benzoylphenyl)-14-benzyl-2,8,11-tris(3-guanidinopropyl)-4,7,10,13,16,19,44-heptaoxo-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 |
C130H205BrN36O30
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| Molecular Weight |
2832.196
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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)Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
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| InChI |
InChI=1S/C130H205BrN36O30/c1-7-8-29-94(118(182)164-130(4,5)125(190)163-100(124(188)189)75-84-40-44-87(131)45-41-84)157-119(183)102-36-23-56-166(102)107(171)78-150-110(174)90(30-15-17-49-132)153-116(180)99(76-88-77-144-80-151-88)161-117(181)101(79-168)162-121(185)104(72-81(2)3)165(6)122(186)96(34-21-53-148-128(140)141)159-120(184)103-37-24-57-167(103)123(187)97(35-22-54-149-129(142)143)158-114(178)95(46-47-105(135)169)156-113(177)92(32-19-51-146-126(136)137)154-112(176)93(33-20-52-147-127(138)139)155-115(179)98(74-82-25-11-9-12-26-82)160-111(175)91(31-16-18-50-133)152-106(170)48-58-191-60-62-193-64-66-195-68-70-197-71-69-196-67-65-194-63-61-192-59-55-145-109(173)89(134)73-83-38-42-86(43-39-83)108(172)85-27-13-10-14-28-85/h9-14,25-28,38-45,77,80-81,89-104,168H,7-8,15-24,29-37,46-76,78-79,132-134H2,1-6H3,(H2,135,169)(H,144,151)(H,145,173)(H,150,174)(H,152,170)(H,153,180)(H,154,176)(H,155,179)(H,156,177)(H,157,183)(H,158,178)(H,159,184)(H,160,175)(H,161,181)(H,162,185)(H,163,190)(H,164,182)(H,188,189)(H4,136,137,146)(H4,138,139,147)(H4,140,141,148)(H4,142,143,149)/t89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-/m0/s1
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| InChIKey |
FGRUWACXISNBRQ-HFRJFDJDSA-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