General Information of the Compound
| Compound ID |
CP0453775
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(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-[[(2S)-2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]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]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(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]-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C154H227N43O49S
|
||||||||||||||||||
| Molecular Weight |
3496.829
|
||||||||||||||||||
| 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](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](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)N[C@@H](Cc1cnc[nH]1)C(O)=O)[C@@H](C)O)[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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C154H227N43O49S/c1-72(2)53-97(134(227)177-96(48-52-247-12)133(226)186-104(61-115(159)210)143(236)195-121(76(8)201)125(160)218)181-138(231)103(59-84-65-168-89-30-20-19-29-88(84)89)185-132(225)95(44-47-114(158)209)179-148(241)120(74(5)6)194-141(234)101(55-80-25-15-13-16-26-80)184-139(232)105(62-117(212)213)187-131(224)94(43-46-113(157)208)173-126(219)75(7)171-128(221)91(32-23-50-166-153(161)162)174-129(222)92(33-24-51-167-154(163)164)178-150(243)123(78(10)203)197-144(237)107(64-119(216)217)188-135(228)98(54-73(3)4)180-136(229)99(57-82-34-38-86(205)39-35-82)182-130(223)90(31-21-22-49-155)175-146(239)110(69-199)191-137(230)100(58-83-36-40-87(206)41-37-83)183-140(233)106(63-118(214)215)189-147(240)111(70-200)192-151(244)124(79(11)204)196-142(235)102(56-81-27-17-14-18-28-81)190-149(242)122(77(9)202)193-116(211)67-169-127(220)93(42-45-112(156)207)176-145(238)109(68-198)172-108(152(245)246)60-85-66-165-71-170-85/h13-20,25-30,34-41,65-66,71-79,90-111,120-124,168,172,198-206H,21-24,31-33,42-64,67-70,155H2,1-12H3,(H2,156,207)(H2,157,208)(H2,158,209)(H2,159,210)(H2,160,218)(H,165,170)(H,169,220)(H,171,221)(H,173,219)(H,174,222)(H,175,239)(H,176,238)(H,177,227)(H,178,243)(H,179,241)(H,180,229)(H,181,231)(H,182,223)(H,183,233)(H,184,232)(H,185,225)(H,186,226)(H,187,224)(H,188,228)(H,189,240)(H,190,242)(H,191,230)(H,192,244)(H,193,211)(H,194,234)(H,195,236)(H,196,235)(H,197,237)(H,212,213)(H,214,215)(H,216,217)(H,245,246)(H4,161,162,166)(H4,163,164,167)/t75-,76+,77+,78+,79+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-,124-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VMXUTVKDTJMFDM-BQJCVZLMSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01473, Glucagon receptor
Protein ID: PT01356, Glucagon-like peptide 1 receptor