General Information of the Compound
| Compound ID |
CP0945750
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| Compound Name |
(2S,9S,12S,15S,22S,25S,28S,35S,38S,41S,48S,51S,54S,61S,68S,71S,74S,81S,84S)-2,15,65-tris(2-amino-2-oxoethyl)-84-(3-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-4-hydroxybutanamido)-41-(3-amino-3-oxopropyl)-25,28,45-tris(4-aminobutyl)-74-benzyl-9-sec-butyl-68-(carboxymethyl)-48,54-bis(3-guanidinopropyl)-22,61-bis(4-hydroxybenzyl)-71-((R)-1-hydroxyethyl)-58-(1-hydroxyethyl)-6,19,38,51-tetraisobutyl-32,78-diisopropyl-12,35,81-trimethyl-4,8,11,14,17,21,24,27,30,34,37,40,43,47,50,53,56,60,63,67,70,73,76,80,83-pentacosaoxo-3,7,10,13,16,20,23,26,29,33,36,39,42,46,49,52,55,59,62,66,69,72,75,79,82-pentacosaazahexaoctacontane-1,86-dioic acid
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| Structure |
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| Formula |
C156H255N43O42
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| Molecular Weight |
3405.015
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CC(CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CC(CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC(CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)CC(CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)C(C)O)C(C)C)C(=O)NC(CC(=O)N[C@@H](CC(N)=O)C(=O)O)CC(C)C
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| InChI |
InChI=1S/C156H255N43O42/c1-20-84(14)133(152(238)179-95(55-79(4)5)65-126(212)188-118(154(240)241)69-122(164)208)198-137(223)87(17)175-145(231)115(68-121(163)207)186-124(210)64-94(54-78(2)3)177-147(233)114(60-92-41-45-100(204)46-42-92)196-142(228)104(36-26-29-51-159)189-140(226)102(35-25-28-50-158)181-128(214)70-107(82(10)11)191-135(221)85(15)173-144(230)110(56-80(6)7)194-143(229)106(47-48-119(161)205)183-123(209)63-93(34-24-27-49-157)176-139(225)105(38-31-53-171-156(167)168)190-149(235)111(57-81(8)9)195-141(227)103(37-30-52-170-155(165)166)182-130(216)72-109(88(18)201)193-150(236)112(59-91-39-43-99(203)44-40-91)184-125(211)66-96(62-120(162)206)178-148(234)117(74-132(219)220)197-153(239)134(89(19)202)199-151(237)113(58-90-32-22-21-23-33-90)185-129(215)71-108(83(12)13)192-136(222)86(16)174-146(232)116(73-131(217)218)187-127(213)67-98(76-200)180-138(224)101(160)61-97-75-169-77-172-97/h21-23,32-33,39-46,75,77-89,93-96,98,101-118,133-134,200-204H,20,24-31,34-38,47-74,76,157-160H2,1-19H3,(H2,161,205)(H2,162,206)(H2,163,207)(H2,164,208)(H,169,172)(H,173,230)(H,174,232)(H,175,231)(H,176,225)(H,177,233)(H,178,234)(H,179,238)(H,180,224)(H,181,214)(H,182,216)(H,183,209)(H,184,211)(H,185,215)(H,186,210)(H,187,213)(H,188,212)(H,189,226)(H,190,235)(H,191,221)(H,192,222)(H,193,236)(H,194,229)(H,195,227)(H,196,228)(H,197,239)(H,198,223)(H,199,237)(H,217,218)(H,219,220)(H,240,241)(H4,165,166,170)(H4,167,168,171)/t84-,85-,86-,87-,88?,89+,93?,94?,95?,96?,98?,101-,102-,103-,104-,105-,106-,107?,108?,109?,110-,111-,112-,113-,114-,115-,116-,117-,118-,133-,134-/m0/s1
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| InChIKey |
YOFASJZAJFFVGM-SPNYMHLQSA-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