General Information of the Compound
| Compound ID |
CP0966487
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| Compound Name |
(4S)-5-[[(1S,2R)-1-[[(1S)-1-[[(1S,2R)-1-[(2S)-2-[[(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]-4-guanidino-butyl]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]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]amino]-4-[[(3R,6S,9S,12S,15S,18S,21S,24R,33R)-24-amino-12-(3-amino-3-oxo-propyl)-21-(3-guanidinopropyl)-6-(hydroxymethyl)-9,15-bis(1H-imidazol-5-ylmethyl)-18-methyl-5,8,11,14,17,20,23,28,35-nonaoxo-33-[2-[2-[3-oxo-3-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethylcarbamoyl]-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacontane-3-carbonyl]amino]-5-oxo-pentanoic acid
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| Formula |
C190H303N59O51S2
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| Molecular Weight |
4294.01
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| Canonical SMILES |
CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=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](CCCNC(=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)[C@@H](C)O)[C@@H](C)O)CSCC(=O)N1
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| InChI |
InChI=1S/C190H303N59O51S2/c1-13-16-17-18-19-20-21-22-23-24-28-53-142(257)208-69-76-298-81-82-299-77-70-209-143(258)62-75-297-79-80-300-78-71-210-161(272)120-44-31-63-207-147(262)99-301-97-118(191)160(271)227-123(47-34-66-213-188(199)200)163(274)222-106(8)158(269)234-131(86-114-91-205-101-220-114)169(280)228-125(58-60-140(192)255)165(276)236-132(87-115-92-206-102-221-115)170(281)239-135(96-250)173(284)240-136(98-302-100-148(263)226-120)174(285)229-126(59-61-149(264)265)167(278)245-155(109(11)252)182(293)230-124(48-35-67-214-189(201)202)166(277)246-156(110(12)253)185(296)249-74-39-51-138(249)176(287)237-133(89-150(266)267)172(283)243-153(105(7)15-3)181(292)238-134(88-141(193)256)184(295)248-73-37-50-137(248)175(286)223-107(9)159(270)233-130(85-113-90-216-119-43-30-29-42-117(113)119)168(279)235-129(84-112-54-56-116(254)57-55-112)171(282)244-154(108(10)251)179(290)219-94-144(259)224-121(45-32-64-211-186(195)196)162(273)217-95-146(261)241-152(104(6)14-2)180(291)231-127(49-36-68-215-190(203)204)183(294)247-72-38-52-139(247)177(288)242-151(103(4)5)178(289)218-93-145(260)225-122(46-33-65-212-187(197)198)164(275)232-128(157(194)268)83-111-40-26-25-27-41-111/h25-27,29-30,40-43,54-57,90-92,101-110,118,120-139,151-156,216,250-254H,13-24,28,31-39,44-53,58-89,93-100,191H2,1-12H3,(H2,192,255)(H2,193,256)(H2,194,268)(H,205,220)(H,206,221)(H,207,262)(H,208,257)(H,209,258)(H,210,272)(H,217,273)(H,218,289)(H,219,290)(H,222,274)(H,223,286)(H,224,259)(H,225,260)(H,226,263)(H,227,271)(H,228,280)(H,229,285)(H,230,293)(H,231,291)(H,232,275)(H,233,270)(H,234,269)(H,235,279)(H,236,276)(H,237,287)(H,238,292)(H,239,281)(H,240,284)(H,241,261)(H,242,288)(H,243,283)(H,244,282)(H,245,278)(H,246,277)(H,264,265)(H,266,267)(H4,195,196,211)(H4,197,198,212)(H4,199,200,213)(H4,201,202,214)(H4,203,204,215)/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-,151-,152-,153-,154-,155-,156-/m0/s1
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| InChIKey |
OFRPNJLPOLDVST-SHCDZEBCSA-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