General Information of the Compound
| Compound ID |
CP0636514
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-12,48-bis(2-carboxyethyl)-24-(3-guanidinopropyl)-33,39-bis((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-15,36,54-trimethyl-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 |
C165H272N42O58
|
||||||||||||||||||
| Molecular Weight |
3772.227
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](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@@H](C)O)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](CO)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](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/C165H272N42O58/c1-81(2)63-104(195-159(260)131(91(16)216)201-137(238)88(13)180-157(258)130(90(15)215)204-153(254)114(77-211)199-149(250)108(67-85(9)10)193-143(244)101(52-57-127(231)232)187-152(253)113(76-210)197-135(236)86(11)178-120(221)54-49-103(163(264)265)182-119(220)43-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-44-124(225)226)138(239)174-71-121(222)181-97(39-35-59-172-164(167)168)140(241)190-106(65-83(5)6)147(248)198-112(75-209)151(252)179-87(12)136(237)185-99(50-55-125(227)228)141(242)191-105(64-82(3)4)146(247)194-109(69-95-70-171-80-177-95)150(251)186-100(51-56-126(229)230)142(243)192-107(66-84(7)8)148(249)200-115(78-212)154(255)205-133(93(18)218)160(261)196-110(68-94-45-47-96(219)48-46-94)161(262)207-62-38-42-118(207)155(256)188-98(40-36-60-173-165(169)170)144(245)203-132(92(17)217)158(259)189-102(53-58-128(233)234)145(246)202-129(89(14)214)156(257)176-73-122(223)183-111(74-208)139(240)175-72-123(224)184-116(79-213)162(263)206-61-37-41-117(206)134(166)235/h45-48,70,80-93,97-118,129-133,208-219H,19-44,49-69,71-79H2,1-18H3,(H2,166,235)(H,171,177)(H,174,239)(H,175,240)(H,176,257)(H,178,221)(H,179,252)(H,180,258)(H,181,222)(H,182,220)(H,183,223)(H,184,224)(H,185,237)(H,186,251)(H,187,253)(H,188,256)(H,189,259)(H,190,241)(H,191,242)(H,192,243)(H,193,244)(H,194,247)(H,195,260)(H,196,261)(H,197,236)(H,198,248)(H,199,250)(H,200,249)(H,201,238)(H,202,246)(H,203,245)(H,204,254)(H,205,255)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,264,265)(H4,167,168,172)(H4,169,170,173)/t86-,87-,88-,89+,90+,91+,92+,93+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,129-,130-,131-,132-,133-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
FICXFWNJOAALAY-KIJFRTIESA-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