General Information of the Compound
| Compound ID |
CP0945967
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| Compound Name |
(2S,9S,12S,15S,22S,25S,28S,35S,38S,41S,48S,51S,54S,61S,64S,67S,70S,73S,76S,79S,82S)-2,15,64-tris(2-amino-2-oxoethyl)-82-((R)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-3-phenylpropanamido)-41-(3-amino-3-oxopropyl)-25,28,45-tris(4-aminobutyl)-73-benzyl-9-sec-butyl-67-(carboxymethyl)-48,54-bis(3-guanidinopropyl)-22,61-bis(4-hydroxybenzyl)-70-((R)-1-hydroxyethyl)-58-(1-hydroxyethyl)-6,19,38,51-tetraisobutyl-32,76-diisopropyl-12,35,79-trimethyl-4,8,11,14,17,21,24,27,30,34,37,40,43,47,50,53,56,60,63,66,69,72,75,78,81-pentacosaoxo-3,7,10,13,16,20,23,26,29,33,36,39,42,46,49,52,55,59,62,65,68,71,74,77,80-pentacosaazatetraoctacontane-1,84-dioic acid
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| Structure |
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| Formula |
C159H253N43O41
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| Molecular Weight |
3423.033
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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)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)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/C159H253N43O41/c1-20-86(14)133(155(240)181-98(60-81(4)5)70-127(213)186-120(157(242)243)73-124(167)210)201-137(222)89(17)177-145(230)116(71-122(165)208)185-126(212)69-97(59-80(2)3)180-147(232)112(65-94-44-48-100(205)49-45-94)194-142(227)105(41-29-32-56-162)187-140(225)103(40-28-31-55-161)182-128(214)74-108(84(10)11)189-135(220)87(15)176-144(229)110(61-82(6)7)192-143(228)107(52-53-121(164)207)184-125(211)68-96(39-27-30-54-160)179-139(224)106(43-34-58-174-159(170)171)188-148(233)111(62-83(8)9)193-141(226)104(42-33-57-173-158(168)169)183-129(215)75-109(90(18)203)190-149(234)114(66-95-46-50-101(206)51-47-95)195-151(236)117(72-123(166)209)196-152(237)119(77-131(218)219)199-156(241)134(91(19)204)202-153(238)115(64-93-37-25-22-26-38-93)198-154(239)132(85(12)13)200-136(221)88(16)178-146(231)118(76-130(216)217)197-150(235)113(63-92-35-23-21-24-36-92)191-138(223)102(163)67-99-78-172-79-175-99/h21-26,35-38,44-51,78-91,96-98,102-120,132-134,203-206H,20,27-34,39-43,52-77,160-163H2,1-19H3,(H2,164,207)(H2,165,208)(H2,166,209)(H2,167,210)(H,172,175)(H,176,229)(H,177,230)(H,178,231)(H,179,224)(H,180,232)(H,181,240)(H,182,214)(H,183,215)(H,184,211)(H,185,212)(H,186,213)(H,187,225)(H,188,233)(H,189,220)(H,190,234)(H,191,223)(H,192,228)(H,193,226)(H,194,227)(H,195,236)(H,196,237)(H,197,235)(H,198,239)(H,199,241)(H,200,221)(H,201,222)(H,202,238)(H,216,217)(H,218,219)(H,242,243)(H4,168,169,173)(H4,170,171,174)/t86-,87-,88-,89-,90?,91+,96?,97?,98?,102-,103-,104-,105-,106-,107-,108?,109?,110-,111-,112-,113+,114-,115-,116-,117-,118-,119-,120-,132-,133-,134-/m0/s1
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| InChIKey |
GIPPDLNSVWNBFD-DABQQGSNSA-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