General Information of the Compound
| Compound ID |
CP0636510
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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-(hydroxymethyl)-1-imino-27-methyl-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)-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-nonadecaazanonaheptacontane-1,59,79-tricarboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C164H270N42O55
|
||||||||||||||||||
| Molecular Weight |
3710.203
|
||||||||||||||||||
| 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](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)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/C164H270N42O55/c1-81(2)65-106(191-137(235)88(13)179-134(232)87(12)182-157(255)130(93(18)212)204-154(252)116(79-210)200-150(248)110(69-85(9)10)195-144(242)103(54-59-127(227)228)188-153(251)115(78-209)198-135(233)86(11)177-120(217)56-51-105(162(260)261)184-119(216)45-35-33-31-29-27-25-23-21-22-24-26-28-30-32-34-36-46-124(221)222)139(237)173-74-122(219)183-99(41-37-61-171-163(166)167)141(239)193-109(68-84(7)8)149(247)199-114(77-208)152(250)181-89(14)136(234)186-101(52-57-125(223)224)142(240)194-108(67-83(5)6)148(246)196-111(71-97-72-170-80-176-97)151(249)187-102(53-58-126(225)226)143(241)192-107(66-82(3)4)147(245)180-90(15)138(236)201-131(94(19)213)159(257)197-112(70-96-47-49-98(215)50-48-96)161(259)206-64-40-44-118(206)155(253)189-100(42-38-62-172-164(168)169)145(243)203-132(95(20)214)158(256)190-104(55-60-128(229)230)146(244)202-129(92(17)211)156(254)175-75-123(220)185-113(76-207)140(238)174-73-121(218)178-91(16)160(258)205-63-39-43-117(205)133(165)231/h47-50,72,80-95,99-118,129-132,207-215H,21-46,51-71,73-79H2,1-20H3,(H2,165,231)(H,170,176)(H,173,237)(H,174,238)(H,175,254)(H,177,217)(H,178,218)(H,179,232)(H,180,245)(H,181,250)(H,182,255)(H,183,219)(H,184,216)(H,185,220)(H,186,234)(H,187,249)(H,188,251)(H,189,253)(H,190,256)(H,191,235)(H,192,241)(H,193,239)(H,194,240)(H,195,242)(H,196,246)(H,197,257)(H,198,233)(H,199,247)(H,200,248)(H,201,236)(H,202,244)(H,203,243)(H,204,252)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,260,261)(H4,166,167,171)(H4,168,169,172)/t86-,87-,88-,89-,90-,91-,92+,93+,94+,95+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,129-,130-,131-,132-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LRHXYBOTXQKXCG-VWOPYOETSA-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
Cell-based Assay