General Information of the Compound
| Compound ID |
CP0923139
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S,60S,63S,66S,69S,72S,75S,78S,84S)-69-((1H-indol-3-yl)methyl)-88-amino-18-(2-amino-2-oxoethyl)-3-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-54-(4-aminobutyl)-60-benzyl-63,75-di-sec-butyl-78-(4-((S)-4-carboxy-4-(2-(5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyloxy)acetamido)butanamido)butyl)-30,39,42,45,57,66-hexakis(2-carboxyethyl)-21-(carboxymethyl)-12,33-bis(4-hydroxybenzyl)-9,15,27-tris((R)-1-hydroxyethyl)-36,72-diisobutyl-24-isopropyl-48,51-dimethyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82-heptacosaoxo-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-heptacosaazaoctaoctacontane-1,84-dicarboxylic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C180H264N38O60
|
||||||||||||||||||
| Molecular Weight |
3920.298
|
||||||||||||||||||
| 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](CCCCNC(=O)CC[C@H](NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C180H264N38O60/c1-20-93(10)146(172(267)202-111(154(249)189-85-134(227)195-120(177(272)273)40-28-31-69-182)39-29-32-70-186-132(225)59-51-121(178(274)275)196-136(229)87-278-179(276)180(18,19)67-33-71-277-130-74-92(9)41-42-95(130)12)215-167(262)123(73-90(5)6)206-165(260)127(78-104-82-187-110-37-26-25-36-108(104)110)209-162(257)118(57-65-142(240)241)203-173(268)147(94(11)21-2)216-168(263)125(75-101-34-23-22-24-35-101)208-160(255)117(56-64-141(238)239)199-157(252)112(38-27-30-68-181)197-152(247)97(14)192-151(246)96(13)193-156(251)114(53-61-138(232)233)198-158(253)115(54-62-139(234)235)200-159(254)116(55-63-140(236)237)201-163(258)122(72-89(3)4)205-164(259)124(76-102-43-47-106(222)48-44-102)207-161(256)119(58-66-143(242)243)204-175(270)150(100(17)221)218-171(266)145(91(7)8)214-170(265)129(81-144(244)245)210-166(261)128(80-131(184)224)212-176(271)149(99(16)220)217-169(264)126(77-103-45-49-107(223)50-46-103)211-174(269)148(98(15)219)213-135(228)86-190-155(250)113(52-60-137(230)231)194-133(226)84-188-153(248)109(183)79-105-83-185-88-191-105/h22-26,34-37,41-50,74,82-83,88-91,93-94,96-100,109,111-129,145-150,187,219-223H,20-21,27-33,38-40,51-73,75-81,84-87,181-183H2,1-19H3,(H2,184,224)(H,185,191)(H,186,225)(H,188,248)(H,189,249)(H,190,250)(H,192,246)(H,193,251)(H,194,226)(H,195,227)(H,196,229)(H,197,247)(H,198,253)(H,199,252)(H,200,254)(H,201,258)(H,202,267)(H,203,268)(H,204,270)(H,205,259)(H,206,260)(H,207,256)(H,208,255)(H,209,257)(H,210,261)(H,211,269)(H,212,271)(H,213,228)(H,214,265)(H,215,262)(H,216,263)(H,217,264)(H,218,266)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,272,273)(H,274,275)/t93-,94-,96-,97-,98+,99+,100+,109-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,145-,146-,147-,148-,149-,150-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZBTIXANNCYETHA-PCCJHLIXSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound