General Information of the Compound
| Compound ID |
CP0634564
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22S,25S,31S,34S,37S,40S,43S,46S,49S)-7-((1H-imidazol-5-yl)methyl)-4-((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-(4-((S)-4-carboxy-4-(19-carboxynonadecanamido)butanamido)butyl)-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)-49-((S)-2-((S)-2-aminopropanamido)-3-hydroxypropanamido)-13-(2-carboxyethyl)-25-(3-guanidinopropyl)-40-((R)-1-hydroxyethyl)-19,43-bis(hydroxymethyl)-10,22,31,46-tetraisobutyl-16,34,37-trimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-pentadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaazadopentacontane-1,52-dioic acid
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| Structure |
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| Formula |
C162H277N43O53
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| Molecular Weight |
3675.246
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| 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)N)[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](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=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
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| InChI |
InChI=1S/C162H277N43O53/c1-81(2)64-104(190-135(232)89(15)177-133(230)88(14)180-155(252)128(93(19)212)203-152(249)114(78-209)199-148(245)108(68-85(9)10)194-142(239)102(54-58-126(226)227)187-151(248)113(77-208)197-132(229)87(13)163)137(234)173-72-120(217)181-97(45-40-60-171-161(165)166)139(236)192-107(67-84(7)8)147(244)198-112(76-207)150(247)179-90(16)134(231)185-100(52-56-124(222)223)140(237)193-106(66-83(5)6)146(243)195-109(70-96-71-169-80-176-96)149(246)186-101(53-57-125(224)225)141(238)191-105(65-82(3)4)145(242)178-91(17)136(233)200-129(94(20)213)157(254)196-110(69-86(11)12)158(255)205-63-43-48-117(205)153(250)188-99(46-41-61-172-162(167)168)144(241)202-130(95(21)214)156(253)189-98(44-38-39-59-170-118(215)55-51-103(160(257)258)182-119(216)49-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-50-123(220)221)143(240)201-127(92(18)211)154(251)175-74-121(218)183-111(75-206)138(235)174-73-122(219)184-115(79-210)159(256)204-62-42-47-116(204)131(164)228/h71,80-95,97-117,127-130,206-214H,22-70,72-79,163H2,1-21H3,(H2,164,228)(H,169,176)(H,170,215)(H,173,234)(H,174,235)(H,175,251)(H,177,230)(H,178,242)(H,179,247)(H,180,252)(H,181,217)(H,182,216)(H,183,218)(H,184,219)(H,185,231)(H,186,246)(H,187,248)(H,188,250)(H,189,253)(H,190,232)(H,191,238)(H,192,236)(H,193,237)(H,194,239)(H,195,243)(H,196,254)(H,197,229)(H,198,244)(H,199,245)(H,200,233)(H,201,240)(H,202,241)(H,203,249)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,257,258)(H4,165,166,171)(H4,167,168,172)/t87-,88-,89-,90-,91-,92+,93+,94+,95+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,127-,128-,129-,130-/m0/s1
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| InChIKey |
XYWRQGXTNVPXDN-FLAUDIHOSA-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