General Information of the Compound
| Compound ID |
CP0564381
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| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-[4-(sulfomethyl)phenyl]propan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-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]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C215H317N51O66S
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| Molecular Weight |
4704.259
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](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(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C215H317N51O66S/c1-21-24-52-140(188(299)230-104-166(276)240-154(93-130-99-227-137-54-37-35-50-134(130)137)198(309)248-147(53-25-22-2)213(324)266(20)162(98-175(290)291)214(325)265(19)161(181(220)292)92-126-48-33-28-34-49-126)244-196(307)150(90-127-59-61-129(62-60-127)111-333(326,327)328)253-200(311)156(96-173(286)287)241-169(279)110-332-85-83-329-80-78-224-168(278)109-331-84-82-330-81-79-225-187(298)139(58-43-77-226-215(221)222)238-164(274)102-229-189(300)141(56-39-41-75-216)247-208(319)176(115(8)9)261-201(312)149(87-114(6)7)251-199(310)155(94-131-100-228-138-55-38-36-51-135(131)138)249-185(296)121(16)237-210(321)178(117(12)23-3)263-202(313)152(88-124-44-29-26-30-45-124)252-194(305)146(70-74-172(284)285)246-193(304)142(57-40-42-76-217)242-183(294)119(14)234-182(293)118(13)236-192(303)145(67-71-163(219)273)239-165(275)103-231-191(302)144(69-73-171(282)283)245-195(306)148(86-113(4)5)250-197(308)151(91-128-63-65-133(272)66-64-128)254-205(316)158(106-267)257-207(318)160(108-269)258-209(320)177(116(10)11)262-204(315)157(97-174(288)289)255-206(317)159(107-268)259-212(323)180(123(18)271)264-203(314)153(89-125-46-31-27-32-47-125)256-211(322)179(122(17)270)260-167(277)105-232-190(301)143(68-72-170(280)281)243-184(295)120(15)235-186(297)136(218)95-132-101-223-112-233-132/h26-38,44-51,54-55,59-66,99-101,112-123,136,139-162,176-180,227-228,267-272H,21-25,39-43,52-53,56-58,67-98,102-111,216-218H2,1-20H3,(H2,219,273)(H2,220,292)(H,223,233)(H,224,278)(H,225,298)(H,229,300)(H,230,299)(H,231,302)(H,232,301)(H,234,293)(H,235,297)(H,236,303)(H,237,321)(H,238,274)(H,239,275)(H,240,276)(H,241,279)(H,242,294)(H,243,295)(H,244,307)(H,245,306)(H,246,304)(H,247,319)(H,248,309)(H,249,296)(H,250,308)(H,251,310)(H,252,305)(H,253,311)(H,254,316)(H,255,317)(H,256,322)(H,257,318)(H,258,320)(H,259,323)(H,260,277)(H,261,312)(H,262,315)(H,263,313)(H,264,314)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H4,221,222,226)(H,326,327,328)/t117-,118-,119-,120-,121-,122+,123+,136-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162+,176-,177-,178-,179-,180-/m0/s1
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| InChIKey |
LBJCFYRWIGIUNI-KQFASMHKSA-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: PT00958, Cholecystokinin receptor type A
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor
Protein ID: PT01356, Glucagon-like peptide 1 receptor