General Information of the Compound
| Compound ID |
CP0964652
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,5S,8S,11S,14S,17S,20S,23S,26S)-26-((6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39S,40R)-27-((1H-indol-3-yl)methyl)-1-amino-12,24-bis(3-amino-3-oxopropyl)-35-(2-aminoethylsulfonyl)-18-benzyl-39-carbamoyl-15-(carboxymethyl)-40-hydroxy-1-imino-30,33-diisobutyl-21-isopropyl-9-methyl-7,10,13,16,19,22,25,28,31,37-decaoxo-2,8,11,14,17,20,23,26,29,32,35,38-dodecaazahentetracontan-6-ylcarbamoyl)-2-((2S,5S,8S,11S,17S,23S)-23-amino-17-(3-amino-3-oxopropyl)-8-benzyl-5,11-bis((R)-1-hydroxyethyl)-2-(hydroxymethyl)-24-(1H-imidazol-5-yl)-20,20-dimethyl-4,7,10,13,16,19,22-heptaoxo-3,6,9,12,15,18,21-heptaazatetracosanamido)-11-(4-aminobutyl)-20-(carboxymethyl)-5,14-bis(4-hydroxybenzyl)-8,23-bis(hydroxymethyl)-17-isobutyl-3,6,9,12,15,18,21,24,32,41,50,55-dodecaoxo-34,37,43,46-tetraoxa-4,7,10,13,16,19,22,25,31,40,49,54-dodecaazahenheptacontane-1,53,71-tricarboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C190H295N45O59S
|
||||||||||||||||||
| Molecular Weight |
4185.773
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@@H](CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C190H295N45O59S/c1-105(2)82-119(97-235(295(289,290)81-70-192)98-151(250)231-159(110(10)239)162(197)261)209-171(270)132(83-106(3)4)216-175(274)138(89-117-94-205-124-47-36-35-46-122(117)124)221-170(269)130(63-67-147(196)246)215-184(283)158(108(7)8)232-179(278)136(85-113-42-29-27-30-43-113)220-176(275)139(91-155(255)256)222-169(268)129(62-66-146(195)245)211-163(262)109(9)208-166(265)127(50-41-72-204-189(198)199)212-167(266)126(49-38-40-71-201-152(251)102-293-79-78-292-76-74-203-153(252)103-294-80-77-291-75-73-202-148(247)68-64-131(187(286)287)210-149(248)51-33-25-23-21-19-17-15-16-18-20-22-24-26-34-52-154(253)254)214-182(281)143(100-237)227-178(277)141(93-157(259)260)223-172(271)133(84-107(5)6)217-173(272)134(87-115-53-57-120(242)58-54-115)218-168(267)125(48-37-39-69-191)213-181(280)142(99-236)226-174(273)135(88-116-55-59-121(243)60-56-116)219-177(276)140(92-156(257)258)224-183(282)144(101-238)228-186(285)161(112(12)241)233-180(279)137(86-114-44-31-28-32-45-114)225-185(284)160(111(11)240)230-150(249)96-206-165(264)128(61-65-145(194)244)229-188(288)190(13,14)234-164(263)123(193)90-118-95-200-104-207-118/h27-32,35-36,42-47,53-60,94-95,104-112,119,123,125-144,158-161,205,236-243H,15-26,33-34,37-41,48-52,61-93,96-103,191-193H2,1-14H3,(H2,194,244)(H2,195,245)(H2,196,246)(H2,197,261)(H,200,207)(H,201,251)(H,202,247)(H,203,252)(H,206,264)(H,208,265)(H,209,270)(H,210,248)(H,211,262)(H,212,266)(H,213,280)(H,214,281)(H,215,283)(H,216,274)(H,217,272)(H,218,267)(H,219,276)(H,220,275)(H,221,269)(H,222,268)(H,223,271)(H,224,282)(H,225,284)(H,226,273)(H,227,277)(H,228,285)(H,229,288)(H,230,249)(H,231,250)(H,232,278)(H,233,279)(H,234,263)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,286,287)(H4,198,199,204)/t109-,110+,111+,112+,119-,123-,125-,126-,127-,128-,129-,130-,131?,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,158-,159-,160-,161-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LXNKBMPNEPKMTQ-QVQKUNCASA-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 | |||||||||||||||||||
| PubChem 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