General Information of the Compound
| Compound ID |
CP0393623
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| Compound Name |
(3S)-3-amino-4-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1R,6aR,7S,10S,13S,16S,19S,22S,25S,31S,34S,37S,43S,46S,49S,55S,58S,61R,66R,69S,72S,75S,84S,88R,90S,93S,96S,99S)-19,37,49-tris(4-aminobutyl)-13,58-bis(2-amino-2-oxoethyl)-25,72-bis(3-amino-3-oxopropyl)-84-benzyl-93-(3-carbamimidamidopropyl)-46-(carboxymethyl)-6a-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-16,31-bis[(1R)-1-hydroxyethyl]-10,96,99-tris(hydroxymethyl)-75-(1H-imidazol-5-ylmethyl)-22,69,90-tris(2-methylpropyl)-a,2,8,8a,11,14,17,20,23,26,29,32,35,38,44,47,50,56,59,67,70,73,76,79,82,85,87,91,94,97-triacontaoxo-3a,4a,10a,11a,63,64-hexathia-1a,3,7a,9,12,15,18,21,24,27,30,33,36,39,45,48,51,57,60,68,71,74,77,80,83,86,89,92,95,98-triacontazahexacyclo[59.40.7.434,88.03,7.039,43.051,55]dodecahectan-66-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C165H262N52O51S6
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| Molecular Weight |
3982.626
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| Canonical SMILES |
CC(C)C[C@@H]1N[C@H]2CSSC[C@H]3NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)NC2=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC1=O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C165H262N52O51S6/c1-80(2)56-99-141(245)191-93(33-22-52-181-165(178)179)137(241)204-108(70-218)150(254)205-109(71-219)151(255)211-116-78-274-273-74-112(152(256)188-90(132(177)236)28-12-17-47-166)209-155(259)114-76-271-270-75-113(207-138(242)91(29-13-18-48-167)190-144(248)103(60-86-37-39-88(223)40-38-86)199-139(243)95(42-45-121(173)225)189-133(237)89(171)62-128(232)233)154(258)198-101(58-82(5)6)143(247)193-96(43-46-122(174)226)140(244)200-104(61-87-66-180-79-185-87)135(239)183-67-125(229)182-68-126(230)187-102(59-85-26-10-9-11-27-85)148(252)214-156(260)111(186-99)73-269-272-77-115(153(257)196-98(32-16-21-51-170)163(267)216-54-24-35-118(216)158(262)203-107(65-129(234)235)146(250)195-97(31-15-20-50-169)162(266)215-53-23-34-117(215)157(261)202-105(63-123(175)227)145(249)208-114)210-160(264)130(83(7)221)212-127(231)69-184-134(238)94(41-44-120(172)224)192-142(246)100(57-81(3)4)197-136(240)92(30-14-19-49-168)194-161(265)131(84(8)222)213-147(251)106(64-124(176)228)201-149(253)110(72-220)206-159(263)119-36-25-55-217(119)164(116)268/h9-11,26-27,37-40,66,79-84,89-119,130-131,186,218-223H,12-25,28-36,41-65,67-78,166-171H2,1-8H3,(H2,172,224)(H2,173,225)(H2,174,226)(H2,175,227)(H2,176,228)(H2,177,236)(H,180,185)(H,182,229)(H,183,239)(H,184,238)(H,187,230)(H,188,256)(H,189,237)(H,190,248)(H,191,245)(H,192,246)(H,193,247)(H,194,265)(H,195,250)(H,196,257)(H,197,240)(H,198,258)(H,199,243)(H,200,244)(H,201,253)(H,202,261)(H,203,262)(H,204,241)(H,205,254)(H,206,263)(H,207,242)(H,208,249)(H,209,259)(H,210,264)(H,211,255)(H,212,231)(H,213,251)(H,232,233)(H,234,235)(H4,178,179,181)(H,214,252,260)/t83-,84-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115-,116+,117+,118+,119+,130+,131+/m1/s1
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| InChIKey |
UMNQTBNJKUNGLZ-QUWXLVOKSA-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: PT02450, Melanocortin receptor 3
Protein ID: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor
Protein ID: PT01440, Melanocyte-stimulating hormone receptor