General Information of the Compound
| Compound ID |
CP0396404
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| Compound Name |
(3S)-3-amino-4-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S,3R)-1-[[(2R)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-4-amino-1-[[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-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 |
C165H268N52O51S6
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| Molecular Weight |
3988.674
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C165H268N52O51S6/c1-80(2)56-99(142(246)191-94(41-44-120(172)224)134(238)184-69-127(231)213-130(83(7)221)160(264)211-115(77-273)153(257)195-98(32-16-21-51-170)163(267)216-54-24-35-118(216)158(262)203-107(65-129(234)235)147(251)194-97(31-15-20-50-169)162(266)215-53-23-34-117(215)157(261)202-105(63-123(175)227)146(250)209-114(76-272)156(260)210-111(73-269)152(256)187-90(132(177)236)28-12-17-47-166)196-136(240)92(30-14-19-49-168)193-161(265)131(84(8)222)214-148(252)106(64-124(176)228)201-149(253)110(72-220)206-159(263)119-36-25-55-217(119)164(268)116(78-274)212-151(255)109(71-219)205-150(254)108(70-218)204-137(241)93(33-22-52-181-165(178)179)190-141(245)100(57-81(3)4)197-155(259)113(75-271)208-144(248)102(59-85-26-10-9-11-27-85)186-126(230)68-182-125(229)67-183-135(239)104(61-87-66-180-79-185-87)200-140(244)96(43-46-122(174)226)192-143(247)101(58-82(5)6)198-154(258)112(74-270)207-138(242)91(29-13-18-48-167)189-145(249)103(60-86-37-39-88(223)40-38-86)199-139(243)95(42-45-121(173)225)188-133(237)89(171)62-128(232)233/h9-11,26-27,37-40,66,79-84,89-119,130-131,218-223,269-274H,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,186,230)(H,187,256)(H,188,237)(H,189,249)(H,190,245)(H,191,246)(H,192,247)(H,193,265)(H,194,251)(H,195,257)(H,196,240)(H,197,259)(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,208,248)(H,209,250)(H,210,260)(H,211,264)(H,212,255)(H,213,231)(H,214,252)(H,232,233)(H,234,235)(H4,178,179,181)/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 |
UVSHDNWWLSZUKJ-XDJLRNHBSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor