General Information of the Compound
| Compound ID |
CP0389236
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| Compound Name |
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-5-amino-1-[[2-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-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-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-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]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C167H263N49O49S6
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| Molecular Weight |
3933.637
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(O)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)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](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)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/C167H263N49O49S6/c1-13-83(7)131(162(261)194-103(48-50-122(173)225)140(239)184-70-128(231)211-133(87(11)220)164(263)209-118(77-269)157(256)199-106(60-90-36-42-94(222)43-37-90)147(246)192-99(34-26-56-180-167(177)178)139(238)183-69-127(230)188-100(31-19-23-53-169)142(241)186-85(9)136(235)191-101(32-20-24-54-170)143(242)205-117(76-268)158(257)208-115(74-266)155(254)190-98(135(176)234)30-18-22-52-168)213-145(244)102(33-21-25-55-171)193-165(264)134(88(12)221)215-152(251)109(59-89-28-16-15-17-29-89)201-163(262)132(84(8)14-2)214-160(259)121-35-27-57-216(121)166(265)120(79-271)210-137(236)86(10)187-153(252)113(72-218)203-149(248)108(62-92-40-46-96(224)47-41-92)197-146(245)105(58-81(3)4)196-156(255)116(75-267)206-144(243)104(49-51-123(174)226)189-126(229)68-181-125(228)67-182-141(240)112(71-217)202-154(253)114(73-219)204-161(260)130(82(5)6)212-159(258)119(78-270)207-151(250)111(65-124(175)227)200-148(247)107(61-91-38-44-95(223)45-39-91)198-150(249)110(63-93-66-179-80-185-93)195-138(237)97(172)64-129(232)233/h15-17,28-29,36-47,66,80-88,97-121,130-134,217-224,266-271H,13-14,18-27,30-35,48-65,67-79,168-172H2,1-12H3,(H2,173,225)(H2,174,226)(H2,175,227)(H2,176,234)(H,179,185)(H,181,228)(H,182,240)(H,183,238)(H,184,239)(H,186,241)(H,187,252)(H,188,230)(H,189,229)(H,190,254)(H,191,235)(H,192,246)(H,193,264)(H,194,261)(H,195,237)(H,196,255)(H,197,245)(H,198,249)(H,199,256)(H,200,247)(H,201,262)(H,202,253)(H,203,248)(H,204,260)(H,205,242)(H,206,243)(H,207,250)(H,208,257)(H,209,263)(H,210,236)(H,211,231)(H,212,258)(H,213,244)(H,214,259)(H,215,251)(H,232,233)(H4,177,178,180)/t83-,84-,85-,86-,87+,88+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,130-,131-,132-,133-,134-/m0/s1
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| InChIKey |
BLXHAQUKQLQYMY-YYSGPKNVSA-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: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor