General Information of the Compound
| Compound ID |
CP0922728
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(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]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-[[(1S,2R)-1-[[(1S)-1-[[(1S,2R)-1-[(2S)-2-[[(1S)-2-[[(1S,2S)-1-[[(3R,12R,18R,24S,27S,30S,33S,36S)-18-[[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]-24-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-33-methyl-2,7,14,20,23,26,29,32,35-nonaoxo-12-[2-[2-[3-oxo-3-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethylcarbamoyl]-5,16-dithia-1,8,13,19,22,25,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-3-yl]carbamoyl]-2-methyl-butyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]amino]-5-oxo-pentanoic acid
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| Formula |
C188H299N55O51S3
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| Molecular Weight |
4241.995
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| Canonical SMILES |
CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)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)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)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@@H](C)O)C(=O)NCC(=O)N[C@H](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)CSCC(=O)N1
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| InChI |
InChI=1S/C188H299N55O51S3/c1-14-17-18-19-20-21-22-23-24-25-29-52-141(251)203-68-75-292-80-81-293-76-69-204-142(252)61-74-291-78-79-294-77-70-205-160(266)120-44-32-63-202-146(256)99-297-98-136(234-180(286)152(105(7)16-3)237-172(278)133(88-149(260)261)232-175(281)138-50-39-73-243(138)184(290)155(110(12)248)240-166(272)123(47-35-66-208-187(196)197)225-181(287)154(109(11)247)239-167(273)125(58-60-148(258)259)222-165(271)126(62-82-295-13)224-173(279)134(96-245)233-170(276)132(87-115-91-201-102-215-115)231-164(270)124(57-59-140(190)250)223-169(275)131(86-114-90-200-101-214-114)229-157(263)106(8)216-162(268)122(46-34-65-207-186(194)195)221-159(265)118(189)95-244)183(289)242-72-37-49-137(242)174(280)217-107(9)158(264)228-130(85-113-89-210-119-43-31-30-42-117(113)119)168(274)230-129(84-112-53-55-116(249)56-54-112)171(277)238-153(108(10)246)178(284)213-93-144(254)220-135(97-296-100-147(257)219-120)161(267)211-94-145(255)235-151(104(6)15-2)179(285)226-127(48-36-67-209-188(198)199)182(288)241-71-38-51-139(241)176(282)236-150(103(4)5)177(283)212-92-143(253)218-121(45-33-64-206-185(192)193)163(269)227-128(156(191)262)83-111-40-27-26-28-41-111/h26-28,30-31,40-43,53-56,89-91,101-110,118,120-139,150-155,210,244-249H,14-25,29,32-39,44-52,57-88,92-100,189H2,1-13H3,(H2,190,250)(H2,191,262)(H,200,214)(H,201,215)(H,202,256)(H,203,251)(H,204,252)(H,205,266)(H,211,267)(H,212,283)(H,213,284)(H,216,268)(H,217,280)(H,218,253)(H,219,257)(H,220,254)(H,221,265)(H,222,271)(H,223,275)(H,224,279)(H,225,287)(H,226,285)(H,227,269)(H,228,264)(H,229,263)(H,230,274)(H,231,270)(H,232,281)(H,233,276)(H,234,286)(H,235,255)(H,236,282)(H,237,278)(H,238,277)(H,239,273)(H,240,272)(H,258,259)(H,260,261)(H4,192,193,206)(H4,194,195,207)(H4,196,197,208)(H4,198,199,209)/t104-,105-,106-,107-,108+,109+,110+,118-,120+,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,150-,151-,152-,153-,154-,155-/m0/s1
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| InChIKey |
WILDOTSYPMZBDI-DHSNHCEASA-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