General Information of the Compound
| Compound ID |
CP0389285
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| Compound Name |
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C152H226N44O46S2
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| Molecular Weight |
3469.876
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O
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| InChI |
InChI=1S/C152H226N44O46S2/c1-72(2)52-97(133(225)176-96(47-51-244-11)132(224)184-104(60-115(158)209)142(234)195-120(76(8)201)123(159)215)179-137(229)103(58-83-63-167-89-29-19-18-28-87(83)89)183-130(222)95(43-46-114(157)208)177-148(240)119(74(5)6)194-140(232)101(54-79-24-14-12-15-25-79)182-147(239)111(70-243)192-131(223)94(42-45-113(156)207)171-124(216)75(7)170-127(219)91(31-22-49-165-151(160)161)172-128(220)92(32-23-50-166-152(162)163)174-145(237)109(68-199)190-139(231)106(62-118(213)214)185-134(226)98(53-73(3)4)178-135(227)99(56-81-33-37-85(204)38-34-81)180-129(221)90(30-20-21-48-153)173-144(236)108(67-198)189-136(228)100(57-82-35-39-86(205)40-36-82)181-138(230)105(61-117(211)212)186-146(238)110(69-200)191-150(242)122(78(10)203)196-141(233)102(55-80-26-16-13-17-27-80)187-149(241)121(77(9)202)193-116(210)65-168-126(218)93(41-44-112(155)206)175-143(235)107(66-197)188-125(217)88(154)59-84-64-164-71-169-84/h12-19,24-29,33-40,63-64,71-78,88,90-111,119-122,167,197-205,243H,20-23,30-32,41-62,65-70,153-154H2,1-11H3,(H2,155,206)(H2,156,207)(H2,157,208)(H2,158,209)(H2,159,215)(H,164,169)(H,168,218)(H,170,219)(H,171,216)(H,172,220)(H,173,236)(H,174,237)(H,175,235)(H,176,225)(H,177,240)(H,178,227)(H,179,229)(H,180,221)(H,181,230)(H,182,239)(H,183,222)(H,184,224)(H,185,226)(H,186,238)(H,187,241)(H,188,217)(H,189,228)(H,190,231)(H,191,242)(H,192,223)(H,193,210)(H,194,232)(H,195,234)(H,196,233)(H,211,212)(H,213,214)(H4,160,161,165)(H4,162,163,166)/t75-,76+,77+,78+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,119-,120-,121-,122-/m0/s1
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| InChIKey |
ZSBQVWMWXGPOLK-HBZRQIATSA-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: PT01473, Glucagon receptor
Protein ID: PT01356, Glucagon-like peptide 1 receptor