General Information of the Compound
| Compound ID |
CP0943790
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| Compound Name |
20-[[(1S)-5-[3-[2-[2-[3-[2-[2-[[(3R,6S,9S,12S,15S,18S,21S,24R,33R)-3-[[(1S)-2-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[2-[[(1S)-1-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-5-guanidino-pentyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-24-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-18-butyl-15-(2-carboxyethyl)-9-(3-guanidinopropyl)-6,12-bis[(1R)-1-hydroxyethyl]-21-(hydroxymethyl)-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacontane-33-carbonyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-carboxy-pentyl]amino]-20-oxo-icosanoic acid
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| Structure |
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| Formula |
C202H328N58O57S2
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| Molecular Weight |
4545.329
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
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| InChI |
InChI=1S/C202H328N58O57S2/c1-13-16-52-131-176(291)240-135(70-72-160(279)280)179(294)258-166(118(11)264)193(308)242-133(59-45-80-225-201(213)214)178(293)257-167(119(12)265)194(309)252-146(108-319-110-158(276)236-129(172(287)221-83-89-317-93-91-315-87-74-152(270)220-82-88-316-92-90-314-86-73-151(269)218-75-40-39-55-137(197(312)313)237-153(271)63-34-29-27-25-23-21-19-17-18-20-22-24-26-28-30-35-64-159(277)278)56-42-77-219-157(275)109-318-107-145(186(301)250-144(106-262)184(299)239-131)251-177(292)134(69-71-149(204)267)241-181(296)141(97-123-101-217-111-231-123)246-169(284)115(8)232-174(289)132(58-44-79-224-200(211)212)238-171(286)126(203)105-261)185(300)248-142(99-161(281)282)183(298)255-164(114(7)15-3)192(307)249-143(98-150(205)268)196(311)260-85-47-61-147(260)187(302)233-116(9)170(285)245-140(96-122-100-227-127-53-37-36-51-125(122)127)180(295)247-139(95-121-65-67-124(266)68-66-121)182(297)256-165(117(10)263)190(305)230-103-154(272)234-128(54-38-41-76-222-198(207)208)173(288)228-104-156(274)253-163(113(6)14-2)191(306)243-136(60-46-81-226-202(215)216)195(310)259-84-48-62-148(259)188(303)254-162(112(4)5)189(304)229-102-155(273)235-130(57-43-78-223-199(209)210)175(290)244-138(168(206)283)94-120-49-32-31-33-50-120/h31-33,36-37,49-51,53,65-68,100-101,111-119,126,128-148,162-167,227,261-266H,13-30,34-35,38-48,52,54-64,69-99,102-110,203H2,1-12H3,(H2,204,267)(H2,205,268)(H2,206,283)(H,217,231)(H,218,269)(H,219,275)(H,220,270)(H,221,287)(H,228,288)(H,229,304)(H,230,305)(H,232,289)(H,233,302)(H,234,272)(H,235,273)(H,236,276)(H,237,271)(H,238,286)(H,239,299)(H,240,291)(H,241,296)(H,242,308)(H,243,306)(H,244,290)(H,245,285)(H,246,284)(H,247,295)(H,248,300)(H,249,307)(H,250,301)(H,251,292)(H,252,309)(H,253,274)(H,254,303)(H,255,298)(H,256,297)(H,257,293)(H,258,294)(H,277,278)(H,279,280)(H,281,282)(H,312,313)(H4,207,208,222)(H4,209,210,223)(H4,211,212,224)(H4,213,214,225)(H4,215,216,226)/t113-,114-,115-,116-,117+,118+,119+,126-,128-,129+,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,162-,163-,164-,165-,166-,167-/m0/s1
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| InChIKey |
APLNNLDKODVPLX-VPGWKEKMSA-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: PT02666, Neuropeptide FF receptor 2
Protein ID: PT04992, Prolactin-releasing peptide receptor