General Information of the Compound
| Compound ID |
CP0372438
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| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]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]-3-carboxy-1-oxopropan-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]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]propanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C149H220N40O51S
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| Molecular Weight |
3419.695
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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](CC(O)=O)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](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](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(O)=O)NC(=O)[C@H](C)N[C@@H](Cc1cnc[nH]1)C(O)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
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| InChI |
InChI=1S/C149H220N40O51S/c1-68(2)51-93(173-132(223)95(55-79-33-35-82(196)36-34-79)176-139(230)103(64-190)182-141(232)105(66-192)183-143(234)116(71(7)8)187-138(229)101(60-114(209)210)180-140(231)104(65-191)184-145(236)118(75(12)194)188-136(227)97(54-78-27-19-16-20-28-78)181-144(235)117(74(11)193)185-109(200)63-161-122(213)87(39-44-110(201)202)165-120(211)72(9)163-102(146(237)238)57-81-62-157-67-162-81)130(221)170-91(41-46-112(205)206)126(217)169-90(40-45-111(203)204)125(216)168-86(32-24-49-159-149(155)156)124(215)167-85(31-23-48-158-148(153)154)123(214)164-73(10)121(212)166-88(37-42-106(150)197)127(218)179-100(59-113(207)208)134(225)175-96(53-77-25-17-15-18-26-77)135(226)186-115(70(5)6)142(233)172-89(38-43-107(151)198)128(219)177-98(56-80-61-160-84-30-22-21-29-83(80)84)133(224)174-94(52-69(3)4)131(222)171-92(47-50-241-14)129(220)178-99(58-108(152)199)137(228)189-119(76(13)195)147(239)240/h15-22,25-30,33-36,61-62,67-76,85-105,115-119,160,163,190-196H,23-24,31-32,37-60,63-66H2,1-14H3,(H2,150,197)(H2,151,198)(H2,152,199)(H,157,162)(H,161,213)(H,164,214)(H,165,211)(H,166,212)(H,167,215)(H,168,216)(H,169,217)(H,170,221)(H,171,222)(H,172,233)(H,173,223)(H,174,224)(H,175,225)(H,176,230)(H,177,219)(H,178,220)(H,179,218)(H,180,231)(H,181,235)(H,182,232)(H,183,234)(H,184,236)(H,185,200)(H,186,226)(H,187,229)(H,188,227)(H,189,228)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,237,238)(H,239,240)(H4,153,154,158)(H4,155,156,159)/t72-,73-,74+,75+,76+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,115-,116-,117-,118-,119-/m0/s1
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| InChIKey |
GJVPLHVQHSLUHZ-SFJILQLSSA-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