General Information of the Compound
| Compound ID |
CP0634749
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| 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,28R)-1-amino-27-((S)-2-carbamoylpyrrolidine-1-carbonyl)-12-(2-carboxyethyl)-28-hydroxy-9,15-bis((R)-1-hydroxyethyl)-21-(hydroxymethyl)-1-imino-7,10,13,16,19,22,25-heptaoxo-2,8,11,14,17,20,23,26-octaazanonacosan-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)-39,42-bis((R)-1-hydroxyethyl)-18,51-bis(hydroxymethyl)-9,21,30,45-tetraisobutyl-33-isopropyl-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
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| Structure |
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| Formula |
C165H280N42O55
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| Molecular Weight |
3732.294
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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](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(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](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C165H280N42O55/c1-80(2)65-105(195-156(254)127(86(13)14)200-137(235)90(18)181-157(255)129(92(20)212)205-160(258)132(95(23)215)204-151(249)109(69-84(9)10)193-144(242)102(54-59-125(228)229)187-153(251)114(78-210)197-135(233)87(15)178-118(218)56-51-104(163(261)262)183-117(217)49-39-37-35-33-31-29-27-25-26-28-30-32-34-36-38-40-50-122(222)223)139(237)174-73-119(219)182-98(45-41-61-172-164(167)168)141(239)191-108(68-83(7)8)149(247)198-113(77-209)152(250)180-88(16)136(234)185-100(52-57-123(224)225)142(240)192-107(67-82(5)6)148(246)194-110(71-97-72-171-79-177-97)150(248)186-101(53-58-124(226)227)143(241)190-106(66-81(3)4)147(245)179-89(17)138(236)201-130(93(21)213)159(257)196-111(70-85(11)12)161(259)207-64-44-48-116(207)154(252)188-99(46-42-62-173-165(169)170)145(243)203-131(94(22)214)158(256)189-103(55-60-126(230)231)146(244)202-128(91(19)211)155(253)176-74-120(220)184-112(76-208)140(238)175-75-121(221)199-133(96(24)216)162(260)206-63-43-47-115(206)134(166)232/h72,79-96,98-116,127-133,208-216H,25-71,73-78H2,1-24H3,(H2,166,232)(H,171,177)(H,174,237)(H,175,238)(H,176,253)(H,178,218)(H,179,245)(H,180,250)(H,181,255)(H,182,219)(H,183,217)(H,184,220)(H,185,234)(H,186,248)(H,187,251)(H,188,252)(H,189,256)(H,190,241)(H,191,239)(H,192,240)(H,193,242)(H,194,246)(H,195,254)(H,196,257)(H,197,233)(H,198,247)(H,199,221)(H,200,235)(H,201,236)(H,202,244)(H,203,243)(H,204,249)(H,205,258)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,261,262)(H4,167,168,172)(H4,169,170,173)/t87-,88-,89-,90-,91+,92+,93+,94+,95+,96+,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,127-,128-,129-,130-,131-,132-,133-/m0/s1
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| InChIKey |
LZLZJHHTZIZQKJ-FNFVYULFSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT05593, Calcitonin receptor