General Information of the Compound
| Compound ID |
CP0634597
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,59S)-6-((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S)-1-amino-28-((S)-2-carbamoylpyrrolidin-1-yl)-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-21,27-bis(hydroxymethyl)-1-imino-7,10,13,16,19,22,25,28-octaoxo-2,8,11,14,17,20,23,26-octaazaoctacosan-6-ylcarbamoyl)pyrrolidin-1-yl)-4-methyl-1-oxopentan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-12,48-bis(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-15,33,36,54-tetramethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,61-nonadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,60-nonadecaazatriheptacontane-1,59,73-tricarboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C155H260N42O55
|
||||||||||||||||||
| Molecular Weight |
3592.024
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)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](C)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](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)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](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C155H260N42O55/c1-73(2)56-96(182-128(226)81(15)169-125(223)80(14)172-148(246)121(85(19)204)195-145(243)106(70-201)191-141(239)100(60-77(9)10)186-135(233)93(45-50-118(218)219)179-144(242)105(69-200)189-126(224)79(13)168-111(208)47-42-95(153(251)252)174-110(207)40-30-28-26-24-22-23-25-27-29-31-41-115(212)213)130(228)164-64-112(209)173-89(36-32-52-162-154(157)158)132(230)184-99(59-76(7)8)140(238)190-104(68-199)143(241)171-82(16)127(225)177-91(43-48-116(214)215)133(231)185-98(58-75(5)6)139(237)187-101(62-88-63-161-72-167-88)142(240)178-92(44-49-117(216)217)134(232)183-97(57-74(3)4)138(236)170-83(17)129(227)192-122(86(20)205)150(248)188-102(61-78(11)12)151(249)197-55-35-39-109(197)146(244)180-90(37-33-53-163-155(159)160)136(234)194-123(87(21)206)149(247)181-94(46-51-119(220)221)137(235)193-120(84(18)203)147(245)166-66-113(210)175-103(67-198)131(229)165-65-114(211)176-107(71-202)152(250)196-54-34-38-108(196)124(156)222/h63,72-87,89-109,120-123,198-206H,22-62,64-71H2,1-21H3,(H2,156,222)(H,161,167)(H,164,228)(H,165,229)(H,166,245)(H,168,208)(H,169,223)(H,170,236)(H,171,241)(H,172,246)(H,173,209)(H,174,207)(H,175,210)(H,176,211)(H,177,225)(H,178,240)(H,179,242)(H,180,244)(H,181,247)(H,182,226)(H,183,232)(H,184,230)(H,185,231)(H,186,233)(H,187,237)(H,188,248)(H,189,224)(H,190,238)(H,191,239)(H,192,227)(H,193,235)(H,194,234)(H,195,243)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H,251,252)(H4,157,158,162)(H4,159,160,163)/t79-,80-,81-,82-,83-,84+,85+,86+,87+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,120-,121-,122-,123-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
OTRFKUGVIUBCQA-IMOQCWNESA-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