General Information of the Compound
| Compound ID |
CP0636262
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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)-12,48-bis(2-carboxyethyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S,30S)-1,31-diamino-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-21,27,30-tris(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)-4-methyl-1-oxopentan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-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-nonadecaazanonaheptacontane-1,59,79-tricarboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C159H270N42O56
|
||||||||||||||||||
| Molecular Weight |
3666.147
|
||||||||||||||||||
| 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)CCCCCCCCCCCCCCCCCCC(=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)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C159H270N42O56/c1-77(2)59-100(186-132(231)85(15)173-129(228)84(14)176-153(252)125(89(19)209)200-150(249)112(75-207)196-145(244)104(63-81(9)10)190-139(238)97(49-54-122(223)224)183-149(248)111(74-206)194-130(229)83(13)172-115(213)51-46-99(157(256)257)178-114(212)44-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-45-119(217)218)134(233)168-67-116(214)177-93(41-38-56-166-158(161)162)136(235)188-103(62-80(7)8)144(243)195-110(73-205)147(246)175-86(16)131(230)181-95(47-52-120(219)220)137(236)189-102(61-79(5)6)143(242)191-105(65-92-66-165-76-171-92)146(245)182-96(48-53-121(221)222)138(237)187-101(60-78(3)4)142(241)174-87(17)133(232)197-126(90(20)210)155(254)192-106(64-82(11)12)156(255)201-58-40-43-113(201)151(250)184-94(42-39-57-167-159(163)164)140(239)199-127(91(21)211)154(253)185-98(50-55-123(225)226)141(240)198-124(88(18)208)152(251)170-69-118(216)179-108(71-203)135(234)169-68-117(215)180-109(72-204)148(247)193-107(70-202)128(160)227/h66,76-91,93-113,124-127,202-211H,22-65,67-75H2,1-21H3,(H2,160,227)(H,165,171)(H,168,233)(H,169,234)(H,170,251)(H,172,213)(H,173,228)(H,174,241)(H,175,246)(H,176,252)(H,177,214)(H,178,212)(H,179,216)(H,180,215)(H,181,230)(H,182,245)(H,183,248)(H,184,250)(H,185,253)(H,186,231)(H,187,237)(H,188,235)(H,189,236)(H,190,238)(H,191,242)(H,192,254)(H,193,247)(H,194,229)(H,195,243)(H,196,244)(H,197,232)(H,198,240)(H,199,239)(H,200,249)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,256,257)(H4,161,162,166)(H4,163,164,167)/t83-,84-,85-,86-,87-,88+,89+,90+,91+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,124-,125-,126-,127-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
BTQGUEUGZMUVNJ-WFYQZXEFSA-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
Protein ID: PT05593, Calcitonin receptor