General Information of the Compound
| Compound ID |
CP0394196
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-5-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(2S)-1-[(2S)-1-[(2S)-3-carboxy-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,3R)-1,3-dihydroxy-1-iminobutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxy-4-methylsulfanylbutan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-3-carboxy-1-hydroxypropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-1,3-dihydroxy-2-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)-2-(methylamino)propylidene]amino]propylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-5-hydroxypentanoic acid
Show/Hide
|
||||||||||||||||||
| Synonyms |
Des-His1[Glu9]glucagon-NH2
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C155H230N44O48S
|
||||||||||||||||||
| Molecular Weight |
3509.872
|
||||||||||||||||||
| Canonical SMILES |
CN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)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(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C155H230N44O48S/c1-74(2)55-100(137(231)180-98(50-54-248-12)135(229)188-107(63-117(160)212)146(240)198-123(78(8)204)126(161)220)183-141(235)106(61-85-66-170-90-30-20-19-29-89(85)90)187-133(227)96(44-48-116(159)211)181-151(245)122(76(5)6)197-144(238)104(57-81-25-15-13-16-26-81)186-142(236)108(64-120(216)217)189-132(226)95(43-47-115(158)210)174-127(221)77(7)173-129(223)92(32-23-52-168-154(162)163)175-130(224)93(33-24-53-169-155(164)165)177-148(242)112(71-202)194-143(237)109(65-121(218)219)190-138(232)101(56-75(3)4)182-139(233)102(59-83-34-38-87(207)39-35-83)184-131(225)91(31-21-22-51-156)176-147(241)111(70-201)193-140(234)103(60-84-36-40-88(208)41-37-84)185-134(228)97(45-49-119(214)215)179-150(244)113(72-203)195-153(247)125(80(10)206)199-145(239)105(58-82-27-17-14-18-28-82)191-152(246)124(79(9)205)196-118(213)68-171-128(222)94(42-46-114(157)209)178-149(243)110(69-200)192-136(230)99(166-11)62-86-67-167-73-172-86/h13-20,25-30,34-41,66-67,73-80,91-113,122-125,166,170,200-208H,21-24,31-33,42-65,68-72,156H2,1-12H3,(H2,157,209)(H2,158,210)(H2,159,211)(H2,160,212)(H2,161,220)(H,167,172)(H,171,222)(H,173,223)(H,174,221)(H,175,224)(H,176,241)(H,177,242)(H,178,243)(H,179,244)(H,180,231)(H,181,245)(H,182,233)(H,183,235)(H,184,225)(H,185,228)(H,186,236)(H,187,227)(H,188,229)(H,189,226)(H,190,232)(H,191,246)(H,192,230)(H,193,234)(H,194,237)(H,195,247)(H,196,213)(H,197,238)(H,198,240)(H,199,239)(H,214,215)(H,216,217)(H,218,219)(H4,162,163,168)(H4,164,165,169)/t77-,78+,79+,80+,91-,92-,93-,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
Show/Hide
|
||||||||||||||||||
| InChIKey |
QAFHHWFRTULWIL-OQZBCNBHSA-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
Clinical Information about the Compound