General Information of the Compound
| Compound ID |
CP0952493
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| Compound Name |
(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-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-[[(2R)-2-[[(2S)-2-amino-3-(1Himidazol-4-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-carboxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidinopentanoyl]amino]propanoyl]amino]-5-oxo-pentanoyl]amino]-3-carboxypropanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-5-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(9S,18S,21S,24S)-18-[[2-[[(1S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[[(1S)-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]amino]-2-oxoethyl]carbamoyl]-21-(hydroxymethyl)-2,5,8,12,20,23-hexaoxo-1,4,7,13,19,22-hexazabicyclo[22.3.0]heptacosan-9-yl]carbamoyl]pentyl]carbamoyl]-3-methylbutyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
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| Formula |
C185H285N55O59S
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| Molecular Weight |
4255.708
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| Canonical SMILES |
CC[C@H](C)[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](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCNC(=O)CCCC[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC1=O
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| InChI |
InChI=1S/C185H285N55O59S/c1-12-93(6)146(178(294)219-113(52-56-142(257)258)161(277)223-120(73-100-78-201-104-38-20-19-37-102(100)104)165(281)220-116(69-91(2)3)163(279)212-106(40-23-25-59-186)157(273)217-114-57-63-198-137(252)48-22-21-39-105(210-174(290)128(88-245)232-176(292)130-44-29-64-237(130)141(256)83-202-138(253)80-203-154(114)270)152(268)204-81-139(254)207-95(8)181(297)239-66-31-46-132(239)183(299)240-67-32-47-133(240)182(298)238-65-30-45-131(238)177(293)228-124(84-241)149(192)265)235-169(285)118(71-98-33-15-13-16-34-98)222-167(283)121(75-143(259)260)224-160(276)111(50-54-135(190)250)209-150(266)94(7)208-155(271)108(42-27-61-199-184(193)194)211-158(274)109(43-28-62-200-185(195)196)214-173(289)127(87-244)231-168(284)123(77-145(263)264)225-162(278)115(58-68-300-11)218-159(275)112(51-55-136(191)251)216-156(272)107(41-24-26-60-187)213-172(288)126(86-243)230-164(280)117(70-92(4)5)221-166(282)122(76-144(261)262)226-175(291)129(89-246)233-180(296)148(97(10)248)236-170(286)119(72-99-35-17-14-18-36-99)227-179(295)147(96(9)247)234-140(255)82-205-153(269)110(49-53-134(189)249)215-171(287)125(85-242)229-151(267)103(188)74-101-79-197-90-206-101/h13-20,33-38,78-79,90-97,103,105-133,146-148,201,241-248H,12,21-32,39-77,80-89,186-188H2,1-11H3,(H2,189,249)(H2,190,250)(H2,191,251)(H2,192,265)(H,197,206)(H,198,252)(H,202,253)(H,203,270)(H,204,268)(H,205,269)(H,207,254)(H,208,271)(H,209,266)(H,210,290)(H,211,274)(H,212,279)(H,213,288)(H,214,289)(H,215,287)(H,216,272)(H,217,273)(H,218,275)(H,219,294)(H,220,281)(H,221,282)(H,222,283)(H,223,277)(H,224,276)(H,225,278)(H,226,291)(H,227,295)(H,228,293)(H,229,267)(H,230,280)(H,231,284)(H,232,292)(H,233,296)(H,234,255)(H,235,285)(H,236,286)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H4,193,194,199)(H4,195,196,200)/t93-,94-,95-,96+,97+,103-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126-,127-,128-,129-,130-,131-,132-,133-,146-,147-,148-/m0/s1
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| InChIKey |
RBVLBEYLBKXFLK-AQSKMFNESA-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