General Information of the Compound
| Compound ID |
CP0044755
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(1R,4S,7S,10S,13S,16R,21R,24S,31R)-7-(4-aminobutyl)-10-(3-amino-3-oxopropyl)-31-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-4-methyl-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-4-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-3,6,9,12,15,23,26,32-octaoxo-18,19,28,29-tetrathia-2,5,8,11,14,22,25,33-octazabicyclo[14.10.7]tritriacontane-21-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C152H243N47O44S4
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| Molecular Weight |
3561.169
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC2=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(N)=O
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| InChI |
InChI=1S/C152H243N47O44S4/c1-20-76(14)118(146(239)188-96(51-74(10)11)138(231)197-119(80(18)201)147(240)180-92(121(156)214)47-70(2)3)195-115(209)62-166-123(216)78(16)171-124(217)79(17)172-131(224)99(55-84-59-162-69-169-84)186-136(229)100(56-111(155)205)174-114(208)61-165-122(215)77(15)170-113(207)60-167-125(218)98(54-83-58-161-68-168-83)185-134(227)95(50-73(8)9)183-132(225)93(48-71(4)5)182-129(222)90(38-41-116(210)211)179-135(228)97(53-82-32-34-85(203)35-33-82)184-133(226)94(49-72(6)7)181-127(220)88(29-24-44-164-152(159)160)177-140(233)104-64-244-245-65-105-141(234)176-87(28-23-43-163-151(157)158)126(219)178-89(36-39-110(154)204)128(221)175-86(27-21-22-42-153)130(223)196-120(81(19)202)148(241)194-107(142(235)190-103(63-200)139(232)192-104)67-247-246-66-106(143(236)193-105)191-137(230)101(57-117(212)213)187-144(237)108-30-26-46-199(108)150(243)102(52-75(12)13)189-145(238)109-31-25-45-198(109)149(242)91-37-40-112(206)173-91/h32-35,58-59,68-81,86-109,118-120,200-203H,20-31,36-57,60-67,153H2,1-19H3,(H2,154,204)(H2,155,205)(H2,156,214)(H,161,168)(H,162,169)(H,165,215)(H,166,216)(H,167,218)(H,170,207)(H,171,217)(H,172,224)(H,173,206)(H,174,208)(H,175,221)(H,176,234)(H,177,233)(H,178,219)(H,179,228)(H,180,240)(H,181,220)(H,182,222)(H,183,225)(H,184,226)(H,185,227)(H,186,229)(H,187,237)(H,188,239)(H,189,238)(H,190,235)(H,191,230)(H,192,232)(H,193,236)(H,194,241)(H,195,209)(H,196,223)(H,197,231)(H,210,211)(H,212,213)(H4,157,158,163)(H4,159,160,164)/t76-,77-,78-,79-,80+,81+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,118-,119-,120-/m0/s1
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| InChIKey |
OFNHNCAUVYOTPM-IIIOAANCSA-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: PT01132, Orexin receptor type 2
Protein ID: PT02001, Orexin/Hypocretin receptor type 1