General Information of the Compound
| Compound ID |
CP0962617
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| Compound Name |
(4S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70S,73S,76S,79S,85S,94S)-70-((1H-indol-3-yl)methyl)-85-acetyl-19-(2-amino-2-oxoethyl)-4-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-55,79-bis(4-aminobutyl)-61-benzyl-64,76-di-sec-butyl-31,40,43,46,58,67-hexakis(2-carboxyethyl)-22-(carboxymethyl)-94-(2-(5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyloxy)acetamido)-13,34-bis(4-hydroxybenzyl)-10,16,28-tris((R)-1-hydroxyethyl)-37,73-diisobutyl-25-isopropyl-49,52-dimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,91-octacosaoxo-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,90-octacosaazapentanonacontane-1,95-dioic acid
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| Formula |
C181H266N38O59
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| Molecular Weight |
3918.326
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(C)=O
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| InChI |
InChI=1S/C181H266N38O59/c1-21-94(10)148(174(269)203-114(40-28-31-69-182)156(251)190-86-135(228)195-112(99(15)220)38-30-33-71-187-134(227)60-52-123(179(274)275)197-138(231)88-278-180(276)181(19,20)68-34-72-277-132-75-93(9)42-43-96(132)12)216-169(264)125(74-91(5)6)207-167(262)129(79-106-83-188-113-39-27-26-37-110(106)113)210-164(259)121(58-66-144(242)243)204-175(270)149(95(11)22-2)217-170(265)127(76-103-35-24-23-25-36-103)209-162(257)120(57-65-143(240)241)200-159(254)115(41-29-32-70-183)198-154(249)98(14)193-153(248)97(13)194-158(253)117(54-62-140(234)235)199-160(255)118(55-63-141(236)237)201-161(256)119(56-64-142(238)239)202-165(260)124(73-90(3)4)206-166(261)126(77-104-44-48-108(224)49-45-104)208-163(258)122(59-67-145(244)245)205-177(272)152(102(18)223)219-173(268)147(92(7)8)215-172(267)131(82-146(246)247)211-168(263)130(81-133(185)226)213-178(273)151(101(17)222)218-171(266)128(78-105-46-50-109(225)51-47-105)212-176(271)150(100(16)221)214-137(230)87-191-157(252)116(53-61-139(232)233)196-136(229)85-189-155(250)111(184)80-107-84-186-89-192-107/h23-27,35-37,39,42-51,75,83-84,89-92,94-95,97-98,100-102,111-112,114-131,147-152,188,221-225H,21-22,28-34,38,40-41,52-74,76-82,85-88,182-184H2,1-20H3,(H2,185,226)(H,186,192)(H,187,227)(H,189,250)(H,190,251)(H,191,252)(H,193,248)(H,194,253)(H,195,228)(H,196,229)(H,197,231)(H,198,249)(H,199,255)(H,200,254)(H,201,256)(H,202,260)(H,203,269)(H,204,270)(H,205,272)(H,206,261)(H,207,262)(H,208,258)(H,209,257)(H,210,259)(H,211,263)(H,212,271)(H,213,273)(H,214,230)(H,215,267)(H,216,264)(H,217,265)(H,218,266)(H,219,268)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,274,275)/t94-,95-,97-,98-,100+,101+,102+,111-,112-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,147-,148-,149-,150-,151-,152-/m0/s1
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| InChIKey |
ZAPOINGNGFZGRQ-FCRZPDTESA-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