General Information of the Compound
| Compound ID |
CP0637748
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,36S,39S,42S,45S,48S,51S,57S,60S,65S)-12-((1H-imidazol-5-yl)methyl)-21-(3-amino-3-oxopropyl)-9,18-bis(2-carboxyethyl)-3-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S,30S)-1,31-diamino-12-(2-carboxyethyl)-30-(4-hydroxybenzyl)-9,15,27-tris((R)-1-hydroxyethyl)-21-(hydroxymethyl)-1-imino-7,10,13,16,19,22,25,28,31-nonaoxo-2,8,11,14,17,20,23,26,29-nonaazahentriacontan-6-ylcarbamoyl)pyrrolidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylcarbamoyl)-30-(3-guanidinopropyl)-45-((R)-1-hydroxyethyl)-24,48,57-tris(hydroxymethyl)-6,15,27,36,51-pentaisobutyl-39,42,60-trimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,67-henicosaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,66-henicosaazapentaoctacontane-1,65,85-tricarboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C170H275N43O58
|
||||||||||||||||||
| Molecular Weight |
3849.313
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C170H275N43O58/c1-84(2)66-111(199-143(245)91(13)186-141(243)90(12)187-163(265)137(94(16)220)212-160(262)121(82-217)207-154(256)112(67-85(3)4)190-127(229)76-181-146(248)119(80-215)205-142(244)89(11)185-125(227)58-52-109(168(270)271)189-124(226)41-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-42-130(232)233)144(246)180-75-126(228)188-102(38-35-63-178-169(173)174)147(249)200-115(70-88(9)10)157(259)206-120(81-216)159(261)195-104(51-57-123(171)225)148(250)192-105(53-59-131(234)235)149(251)202-114(69-87(7)8)156(258)203-116(73-99-74-177-83-184-99)158(260)193-106(54-60-132(236)237)150(252)201-113(68-86(5)6)155(257)194-107(55-61-133(238)239)152(254)211-139(96(18)222)166(268)204-117(72-98-45-49-101(224)50-46-98)167(269)213-65-37-40-122(213)161(263)196-103(39-36-64-179-170(175)176)151(253)210-138(95(17)221)165(267)197-108(56-62-134(240)241)153(255)209-135(92(14)218)162(264)183-77-128(230)191-118(79-214)145(247)182-78-129(231)208-136(93(15)219)164(266)198-110(140(172)242)71-97-43-47-100(223)48-44-97/h43-50,74,83-96,102-122,135-139,214-224H,19-42,51-73,75-82H2,1-18H3,(H2,171,225)(H2,172,242)(H,177,184)(H,180,246)(H,181,248)(H,182,247)(H,183,264)(H,185,227)(H,186,243)(H,187,265)(H,188,228)(H,189,226)(H,190,229)(H,191,230)(H,192,250)(H,193,260)(H,194,257)(H,195,261)(H,196,263)(H,197,267)(H,198,266)(H,199,245)(H,200,249)(H,201,252)(H,202,251)(H,203,258)(H,204,268)(H,205,244)(H,206,259)(H,207,256)(H,208,231)(H,209,255)(H,210,253)(H,211,254)(H,212,262)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,270,271)(H4,173,174,178)(H4,175,176,179)/t89-,90-,91-,92+,93+,94+,95+,96+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,135-,136-,137-,138-,139-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PHCGJQGSBUQCIS-HGJFXNBKSA-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 | |||||||||||||||||||
| 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