General Information of the Compound
| Compound ID |
CP0637749
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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-nonadecaazapentaheptacontane-1,59,75-tricarboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C157H264N42O55
|
||||||||||||||||||
| Molecular Weight |
3620.078
|
||||||||||||||||||
| 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)CCCCCCCCCCCCCCC(=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/C157H264N42O55/c1-75(2)58-98(184-130(228)83(15)171-127(225)82(14)174-150(248)123(87(19)206)197-147(245)108(72-203)193-143(241)102(62-79(9)10)188-137(235)95(47-52-120(220)221)181-146(244)107(71-202)191-128(226)81(13)170-113(210)49-44-97(155(253)254)176-112(209)42-32-30-28-26-24-22-23-25-27-29-31-33-43-117(214)215)132(230)166-66-114(211)175-91(38-34-54-164-156(159)160)134(232)186-101(61-78(7)8)142(240)192-106(70-201)145(243)173-84(16)129(227)179-93(45-50-118(216)217)135(233)187-100(60-77(5)6)141(239)189-103(64-90-65-163-74-169-90)144(242)180-94(46-51-119(218)219)136(234)185-99(59-76(3)4)140(238)172-85(17)131(229)194-124(88(20)207)152(250)190-104(63-80(11)12)153(251)199-57-37-41-111(199)148(246)182-92(39-35-55-165-157(161)162)138(236)196-125(89(21)208)151(249)183-96(48-53-121(222)223)139(237)195-122(86(18)205)149(247)168-68-115(212)177-105(69-200)133(231)167-67-116(213)178-109(73-204)154(252)198-56-36-40-110(198)126(158)224/h65,74-89,91-111,122-125,200-208H,22-64,66-73H2,1-21H3,(H2,158,224)(H,163,169)(H,166,230)(H,167,231)(H,168,247)(H,170,210)(H,171,225)(H,172,238)(H,173,243)(H,174,248)(H,175,211)(H,176,209)(H,177,212)(H,178,213)(H,179,227)(H,180,242)(H,181,244)(H,182,246)(H,183,249)(H,184,228)(H,185,234)(H,186,232)(H,187,233)(H,188,235)(H,189,239)(H,190,250)(H,191,226)(H,192,240)(H,193,241)(H,194,229)(H,195,237)(H,196,236)(H,197,245)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,253,254)(H4,159,160,164)(H4,161,162,165)/t81-,82-,83-,84-,85-,86+,87+,88+,89+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,122-,123-,124-,125-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DVOPLOZNMYNSFQ-FUYGJAMISA-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