General Information of the Compound
| Compound ID |
CP0634565
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,27S,30S,33S,36S,39S,48S)-39-((4S,7S,10S,13S,16S,19S,22S)-19-((1H-imidazol-5-yl)methyl)-4-((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)pyrrolidine-1-carbonyl)-16-(2-carboxyethyl)-7-((R)-1-hydroxyethyl)-13-isobutyl-2,10,24-trimethyl-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexaazapentacosan-22-ylcarbamoyl)-3-((S)-2-((S)-2-acetamidopropanamido)-3-hydroxypropanamido)-27-(3-guanidinopropyl)-12-((R)-1-hydroxyethyl)-9,33-bis(hydroxymethyl)-6,21,30-triisobutyl-15,18,36-trimethyl-4,7,10,13,16,19,22,25,28,31,34,37,45,50-tetradecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,44,49-tetradecaazaoctahexacontane-1,48,68-tricarboxylic acid
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| Structure |
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| Formula |
C164H279N43O54
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| Molecular Weight |
3717.283
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| Canonical SMILES |
CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)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](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)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](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=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)[C@@H](C)O
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| InChI |
InChI=1S/C164H279N43O54/c1-82(2)65-106(192-137(235)90(15)179-134(232)89(14)182-157(255)130(94(19)214)205-154(252)116(79-211)201-150(248)110(69-86(9)10)196-144(242)103(54-58-127(227)228)189-153(251)115(78-210)199-135(233)88(13)178-97(22)217)139(237)174-73-122(220)183-99(46-41-61-172-163(166)167)141(239)194-109(68-85(7)8)149(247)200-114(77-209)152(250)181-91(16)136(234)187-100(45-39-40-60-171-120(218)56-52-105(162(260)261)184-121(219)50-37-35-33-31-29-27-25-23-24-26-28-30-32-34-36-38-51-125(223)224)142(240)195-108(67-84(5)6)148(246)197-111(71-98-72-170-81-177-98)151(249)188-102(53-57-126(225)226)143(241)193-107(66-83(3)4)147(245)180-92(17)138(236)202-131(95(20)215)159(257)198-112(70-87(11)12)160(258)207-64-44-49-119(207)155(253)190-101(47-42-62-173-164(168)169)145(243)204-132(96(21)216)158(256)191-104(55-59-128(229)230)146(244)203-129(93(18)213)156(254)176-75-123(221)185-113(76-208)140(238)175-74-124(222)186-117(80-212)161(259)206-63-43-48-118(206)133(165)231/h72,81-96,99-119,129-132,208-216H,23-71,73-80H2,1-22H3,(H2,165,231)(H,170,177)(H,171,218)(H,174,237)(H,175,238)(H,176,254)(H,178,217)(H,179,232)(H,180,245)(H,181,250)(H,182,255)(H,183,220)(H,184,219)(H,185,221)(H,186,222)(H,187,234)(H,188,249)(H,189,251)(H,190,253)(H,191,256)(H,192,235)(H,193,241)(H,194,239)(H,195,240)(H,196,242)(H,197,246)(H,198,257)(H,199,233)(H,200,247)(H,201,248)(H,202,236)(H,203,244)(H,204,243)(H,205,252)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,260,261)(H4,166,167,172)(H4,168,169,173)/t88-,89-,90-,91-,92-,93+,94+,95+,96+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,129-,130-,131-,132-/m0/s1
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| InChIKey |
XFTMPDLPLCSAHY-XZOLBATGSA-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