General Information of the Compound
| Compound ID |
CP0964115
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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)-78-(4-aminobutyl)-60-benzyl-63,75-di-sec-butyl-54-(4-((S)-4-carboxy-4-(2-(5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyloxy)acetamido)butanamido)butyl)-39,42,45,57,66-pentakis(2-carboxyethyl)-21-(carboxymethyl)-33-(4-hydroxybenzyl)-9,12,15,27-tetrakis((R)-1-hydroxyethyl)-36,72-diisobutyl-24,30-diisopropyl-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 |
C180H266N38O58
|
||||||||||||||||||
| Molecular Weight |
3890.316
|
||||||||||||||||||
| 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](CCCCNC(=O)CC[C@H](NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)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](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(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C180H266N38O58/c1-22-94(12)146(172(265)202-112(40-29-32-68-181)154(247)189-85-134(227)195-120(177(270)271)42-30-33-69-182)215-166(259)123(73-90(5)6)205-164(257)127(78-105-82-187-111-39-28-27-38-109(105)111)207-161(254)119(59-66-142(240)241)203-173(266)147(95(13)23-2)216-167(260)125(75-102-36-25-24-26-37-102)206-160(253)118(58-65-141(238)239)199-157(250)113(41-31-34-70-186-132(225)60-53-121(178(272)273)196-136(229)87-276-179(274)180(20,21)67-35-71-275-130-74-93(11)43-44-96(130)14)197-152(245)98(16)192-151(244)97(15)193-156(249)115(55-62-138(232)233)198-158(251)116(56-63-139(234)235)200-159(252)117(57-64-140(236)237)201-162(255)122(72-89(3)4)204-163(256)124(76-103-45-49-107(222)50-46-103)209-170(263)144(91(7)8)214-176(269)150(101(19)221)218-171(264)145(92(9)10)213-169(262)129(81-143(242)243)208-165(258)128(80-131(184)224)211-175(268)149(100(18)220)217-168(261)126(77-104-47-51-108(223)52-48-104)210-174(267)148(99(17)219)212-135(228)86-190-155(248)114(54-61-137(230)231)194-133(226)84-188-153(246)110(183)79-106-83-185-88-191-106/h24-28,36-39,43-52,74,82-83,88-92,94-95,97-101,110,112-129,144-150,187,219-223H,22-23,29-35,40-42,53-73,75-81,84-87,181-183H2,1-21H3,(H2,184,224)(H,185,191)(H,186,225)(H,188,246)(H,189,247)(H,190,248)(H,192,244)(H,193,249)(H,194,226)(H,195,227)(H,196,229)(H,197,245)(H,198,251)(H,199,250)(H,200,252)(H,201,255)(H,202,265)(H,203,266)(H,204,256)(H,205,257)(H,206,253)(H,207,254)(H,208,258)(H,209,263)(H,210,267)(H,211,268)(H,212,228)(H,213,262)(H,214,269)(H,215,259)(H,216,260)(H,217,261)(H,218,264)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,270,271)(H,272,273)/t94-,95-,97-,98-,99+,100+,101+,110-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,144-,145-,146-,147-,148-,149-,150-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DPLURWHCSJYEFD-ADNRWIEGSA-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