General Information of the Compound
| Compound ID |
CP0634374
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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)-12,48-bis(2-carboxyethyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S,30S)-1,31-diamino-30-benzyl-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-21,27-bis(hydroxymethyl)-1-imino-7,10,13,16,19,22,25,28,31-nonaoxo-2,8,11,14,17,20,23,26,29-nonaazahentriacontan-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)-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
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| Structure |
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| Formula |
C165H274N42O55
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| Molecular Weight |
3726.246
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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)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](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)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C165H274N42O55/c1-82(2)64-107(193-138(236)90(15)179-135(233)89(14)182-159(257)131(94(19)214)206-156(254)118(80-212)202-151(249)111(68-86(9)10)197-145(243)103(54-59-128(228)229)189-155(253)117(79-211)200-136(234)88(13)178-121(218)56-51-105(163(261)262)184-120(217)49-39-34-32-30-28-26-24-22-23-25-27-29-31-33-35-40-50-125(222)223)140(238)174-73-122(219)183-99(46-41-61-172-164(167)168)142(240)195-110(67-85(7)8)150(248)201-116(78-210)153(251)181-91(16)137(235)187-101(52-57-126(224)225)143(241)196-109(66-84(5)6)149(247)198-112(71-98-72-171-81-177-98)152(250)188-102(53-58-127(226)227)144(242)194-108(65-83(3)4)148(246)180-92(17)139(237)203-132(95(20)215)161(259)199-113(69-87(11)12)162(260)207-63-43-48-119(207)157(255)190-100(47-42-62-173-165(169)170)146(244)205-133(96(21)216)160(258)191-104(55-60-129(230)231)147(245)204-130(93(18)213)158(256)176-75-124(221)185-114(76-208)141(239)175-74-123(220)186-115(77-209)154(252)192-106(134(166)232)70-97-44-37-36-38-45-97/h36-38,44-45,72,81-96,99-119,130-133,208-216H,22-35,39-43,46-71,73-80H2,1-21H3,(H2,166,232)(H,171,177)(H,174,238)(H,175,239)(H,176,256)(H,178,218)(H,179,233)(H,180,246)(H,181,251)(H,182,257)(H,183,219)(H,184,217)(H,185,221)(H,186,220)(H,187,235)(H,188,250)(H,189,253)(H,190,255)(H,191,258)(H,192,252)(H,193,236)(H,194,242)(H,195,240)(H,196,241)(H,197,243)(H,198,247)(H,199,259)(H,200,234)(H,201,248)(H,202,249)(H,203,237)(H,204,245)(H,205,244)(H,206,254)(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)/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-,130-,131-,132-,133-/m0/s1
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| InChIKey |
OUAQDSRODQVGCE-MMAQKVFFSA-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