General Information of the Compound
| Compound ID |
CP0910345
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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-((39S,42S,45S,48S,51S,54S)-51-(3-amino-3-oxopropyl)-39-(4-aminobutyl)-42-benzyl-1-(9H-fluoren-9-yl)-45,48,54-tris(3-guanidinopropyl)-3,37,40,43,46,49,52-heptaoxo-2,7,10,13,16,19,22,25,28,31,34-undecaoxa-4,38,41,44,47,50,53-heptaazapentapentacontane)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 |
C135H214BrN35O33
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| Molecular Weight |
2935.313
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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)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=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/C135H214BrN35O33/c1-7-8-32-100(122(184)168-135(4,5)129(192)167-106(128(190)191)79-88-41-43-89(136)44-42-88)161-123(185)108-39-24-55-170(108)113(175)82-154-114(176)96(33-16-18-48-137)157-120(182)105(80-90-81-148-85-155-90)165-121(183)107(83-172)166-125(187)110(77-86(2)3)169(6)126(188)102(37-22-52-151-132(144)145)163-124(186)109-40-25-56-171(109)127(189)103(38-23-53-152-133(146)147)162-118(180)101(45-46-111(139)173)160-117(179)98(35-20-50-149-130(140)141)158-116(178)99(36-21-51-150-131(142)143)159-119(181)104(78-87-26-10-9-11-27-87)164-115(177)97(34-17-19-49-138)156-112(174)47-57-194-59-61-196-63-65-198-67-69-200-71-73-202-75-76-203-74-72-201-70-68-199-66-64-197-62-60-195-58-54-153-134(193)204-84-95-93-30-14-12-28-91(93)92-29-13-15-31-94(92)95/h9-15,26-31,41-44,81,85-86,95-110,172H,7-8,16-25,32-40,45-80,82-84,137-138H2,1-6H3,(H2,139,173)(H,148,155)(H,153,193)(H,154,176)(H,156,174)(H,157,182)(H,158,178)(H,159,181)(H,160,179)(H,161,185)(H,162,180)(H,163,186)(H,164,177)(H,165,183)(H,166,187)(H,167,192)(H,168,184)(H,190,191)(H4,140,141,149)(H4,142,143,150)(H4,144,145,151)(H4,146,147,152)/t96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-/m0/s1
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| InChIKey |
IUMIWRMQDWJGNU-IDIMAXLMSA-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