General Information of the Compound
| Compound ID |
CP0501912
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| Compound Name |
(4S)-4-[[(2S,5S,8S,11S,20S)-20-[[(2S)-2-[[(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-[[3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-methylpropanoyl]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]-3-carboxypropanoyl]amino]-2-(3-amino-3-oxopropyl)-5,8-dimethyl-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicosane-11-carbonyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-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-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C153H220N36O48S
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| Molecular Weight |
3363.714
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)CN[C@@H](Cc2cnc[nH]2)C(O)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)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/C153H220N36O48S/c1-15-76(6)122(149(231)166-80(10)129(211)174-107(62-88-68-161-93-33-23-22-32-92(88)93)141(223)176-101(56-74(2)3)137(219)173-100(52-55-238-14)136(218)180-108(64-116(157)199)146(228)189-125(83(13)194)153(236)237)187-144(226)105(58-84-28-18-16-19-29-84)178-135(217)99(47-51-119(202)203)171-132(214)94-35-25-27-54-159-117(200)50-46-98(134(216)170-97(45-49-115(156)198)131(213)165-78(8)127(209)164-79(9)128(210)168-94)172-142(224)109(65-120(204)205)181-138(220)102(57-75(4)5)175-139(221)103(60-86-36-40-90(195)41-37-86)177-133(215)95(34-24-26-53-154)169-147(229)112(71-190)184-140(222)104(61-87-38-42-91(196)43-39-87)179-143(225)110(66-121(206)207)182-148(230)113(72-191)185-151(233)124(82(12)193)188-145(227)106(59-85-30-20-17-21-31-85)183-150(232)123(81(11)192)186-118(201)70-162-130(212)96(44-48-114(155)197)167-126(208)77(7)67-160-111(152(234)235)63-89-69-158-73-163-89/h16-23,28-33,36-43,68-69,73-83,94-113,122-125,160-161,190-196H,15,24-27,34-35,44-67,70-72,154H2,1-14H3,(H2,155,197)(H2,156,198)(H2,157,199)(H,158,163)(H,159,200)(H,162,212)(H,164,209)(H,165,213)(H,166,231)(H,167,208)(H,168,210)(H,169,229)(H,170,216)(H,171,214)(H,172,224)(H,173,219)(H,174,211)(H,175,221)(H,176,223)(H,177,215)(H,178,217)(H,179,225)(H,180,218)(H,181,220)(H,182,230)(H,183,232)(H,184,222)(H,185,233)(H,186,201)(H,187,226)(H,188,227)(H,189,228)(H,202,203)(H,204,205)(H,206,207)(H,234,235)(H,236,237)/t76-,77?,78-,79-,80-,81+,82+,83+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,122-,123-,124-,125-/m0/s1
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| InChIKey |
UCZYHAGOEMBFHY-MZTAAKPHSA-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