General Information of the Compound
| Compound ID |
CP0634746
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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,30S)-1-amino-30-carbamoyl-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-21,27-bis(hydroxymethyl)-1-imino-32-methyl-7,10,13,16,19,22,25,28-octaoxo-2,8,11,14,17,20,23,26,29-nonaazatritriacontan-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-((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 |
C162H276N42O55
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| Molecular Weight |
3692.229
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)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](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@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(N)=O
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| InChI |
InChI=1S/C162H276N42O55/c1-79(2)61-103(131(163)229)189-151(249)112(74-206)183-120(217)71-172-138(236)111(73-205)182-121(218)72-173-155(253)127(91(20)210)201-144(242)101(52-57-126(227)228)188-157(255)130(94(23)213)202-143(241)97(44-41-59-170-162(166)167)187-154(252)116-45-42-60-204(116)159(257)110(67-85(13)14)196-158(256)129(93(22)212)200-136(234)90(19)177-145(243)105(63-81(5)6)191-141(239)99(50-55-124(223)224)185-149(247)109(68-95-69-168-78-174-95)195-146(244)106(64-82(7)8)193-140(238)98(49-54-123(221)222)184-134(232)89(18)178-150(248)113(75-207)198-147(245)107(65-83(9)10)192-139(237)96(43-40-58-169-161(164)165)180-119(216)70-171-137(235)104(62-80(3)4)190-135(233)88(17)176-132(230)87(16)179-156(254)128(92(21)211)203-153(251)115(77-209)199-148(246)108(66-84(11)12)194-142(240)100(51-56-125(225)226)186-152(250)114(76-208)197-133(231)86(15)175-118(215)53-48-102(160(258)259)181-117(214)46-38-36-34-32-30-28-26-24-25-27-29-31-33-35-37-39-47-122(219)220/h69,78-94,96-116,127-130,205-213H,24-68,70-77H2,1-23H3,(H2,163,229)(H,168,174)(H,171,235)(H,172,236)(H,173,253)(H,175,215)(H,176,230)(H,177,243)(H,178,248)(H,179,254)(H,180,216)(H,181,214)(H,182,218)(H,183,217)(H,184,232)(H,185,247)(H,186,250)(H,187,252)(H,188,255)(H,189,249)(H,190,233)(H,191,239)(H,192,237)(H,193,238)(H,194,240)(H,195,244)(H,196,256)(H,197,231)(H,198,245)(H,199,246)(H,200,234)(H,201,242)(H,202,241)(H,203,251)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,258,259)(H4,164,165,169)(H4,166,167,170)/t86-,87-,88-,89-,90-,91+,92+,93+,94+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,127-,128-,129-,130-/m0/s1
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| InChIKey |
OBZMTHUEMXMTRO-OPAASEAVSA-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