General Information of the Compound
| Compound ID |
CP0539224
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
12-[3-[(2R)-3-[[(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-[[(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]-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]-2-[[(2S)-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-[[(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]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]dodecanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C166H244N42O52S2
|
||||||||||||||||||
| Molecular Weight |
3724.154
|
||||||||||||||||||
| 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](CSC1CC(=O)N(CCCCCCCCCCCC(O)=O)C1=O)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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C166H244N42O52S2/c1-82(2)60-106(146(241)186-105(55-59-261-11)145(240)194-113(68-126(172)221)156(251)206-134(86(8)213)137(173)232)189-150(245)112(66-93-73-178-99-37-27-26-36-97(93)99)193-144(239)104(51-54-125(171)220)187-162(257)133(84(5)6)205-154(249)110(62-89-32-21-19-22-33-89)192-151(246)114(69-130(226)227)195-143(238)103(50-53-124(170)219)182-138(233)85(7)181-141(236)101(39-31-57-177-166(174)175)184-161(256)121(80-262-122-72-128(223)208(165(122)260)58-30-18-16-14-12-13-15-17-25-40-129(224)225)203-160(255)119(78-211)201-153(248)116(71-132(230)231)196-147(242)107(61-83(3)4)188-148(243)108(64-91-41-45-95(216)46-42-91)190-142(237)100(38-28-29-56-167)183-158(253)118(77-210)200-149(244)109(65-92-43-47-96(217)48-44-92)191-152(247)115(70-131(228)229)197-159(254)120(79-212)202-164(259)136(88(10)215)207-155(250)111(63-90-34-23-20-24-35-90)198-163(258)135(87(9)214)204-127(222)75-179-140(235)102(49-52-123(169)218)185-157(252)117(76-209)199-139(234)98(168)67-94-74-176-81-180-94/h19-24,26-27,32-37,41-48,73-74,81-88,98,100-122,133-136,178,209-217H,12-18,25,28-31,38-40,49-72,75-80,167-168H2,1-11H3,(H2,169,218)(H2,170,219)(H2,171,220)(H2,172,221)(H2,173,232)(H,176,180)(H,179,235)(H,181,236)(H,182,233)(H,183,253)(H,184,256)(H,185,252)(H,186,241)(H,187,257)(H,188,243)(H,189,245)(H,190,237)(H,191,247)(H,192,246)(H,193,239)(H,194,240)(H,195,238)(H,196,242)(H,197,254)(H,198,258)(H,199,234)(H,200,244)(H,201,248)(H,202,259)(H,203,255)(H,204,222)(H,205,249)(H,206,251)(H,207,250)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H4,174,175,177)/t85-,86+,87+,88+,98-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122?,133-,134-,135-,136-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
BURDGHZXRKUCFH-QIXQGXBSSA-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