General Information of the Compound
| Compound ID |
CP0912690
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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-[[(3R,9S,15S,18S,21S,24R,33R)-3-[[(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]-9-(3-guanidinopropyl)-15-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-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-nonazacyclohexatriacont-24-yl]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-[[(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-oxo-pentanoic acid
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| Formula |
C189H301N59O52S3
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| Molecular Weight |
4328.049
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| Canonical SMILES |
CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)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)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](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)CSCC(=O)N1
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| InChI |
InChI=1S/C189H301N59O52S3/c1-11-13-14-15-16-17-18-19-20-21-25-50-142(257)207-67-74-298-79-80-299-75-68-208-143(258)59-73-297-77-78-300-76-69-209-159(271)118-41-28-61-206-147(262)99-302-98-136(174(286)235-129(84-111-89-215-117-40-27-26-39-115(111)117)167(279)234-128(83-110-51-53-114(254)54-52-110)170(282)243-153(106(7)251)179(291)218-94-144(259)222-119(42-29-62-210-185(194)195)160(272)216-92-146(261)225-135(97-303-100-148(263)224-118)173(285)231-126(46-33-66-214-189(202)203)182(294)246-70-35-49-139(246)177(289)241-151(103(3)4)178(290)217-93-145(260)223-120(43-30-63-211-186(196)197)162(274)232-127(156(193)268)82-109-37-23-22-24-38-109)240-176(288)137-47-34-71-247(137)183(295)133(87-141(192)256)238-180(292)152(104(5)12-2)242-171(283)132(88-150(266)267)237-175(287)138-48-36-72-248(138)184(296)155(108(9)253)245-165(277)122(45-32-65-213-188(200)201)230-181(293)154(107(8)252)244-166(278)124(56-58-149(264)265)227-164(276)125(60-81-301-10)229-172(284)134(96-250)239-169(281)131(86-113-91-205-102-220-113)236-163(275)123(55-57-140(191)255)228-168(280)130(85-112-90-204-101-219-112)233-157(269)105(6)221-161(273)121(44-31-64-212-187(198)199)226-158(270)116(190)95-249/h22-24,26-27,37-40,51-54,89-91,101-108,116,118-139,151-155,215,249-254H,11-21,25,28-36,41-50,55-88,92-100,190H2,1-10H3,(H2,191,255)(H2,192,256)(H2,193,268)(H,204,219)(H,205,220)(H,206,262)(H,207,257)(H,208,258)(H,209,271)(H,216,272)(H,217,290)(H,218,291)(H,221,273)(H,222,259)(H,223,260)(H,224,263)(H,225,261)(H,226,270)(H,227,276)(H,228,280)(H,229,284)(H,230,293)(H,231,285)(H,232,274)(H,233,269)(H,234,279)(H,235,286)(H,236,275)(H,237,287)(H,238,292)(H,239,281)(H,240,288)(H,241,289)(H,242,283)(H,243,282)(H,244,278)(H,245,277)(H,264,265)(H,266,267)(H4,194,195,210)(H4,196,197,211)(H4,198,199,212)(H4,200,201,213)(H4,202,203,214)/t104-,105-,106+,107+,108+,116-,118+,119-,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-/m0/s1
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| InChIKey |
TUEIRUWDVSDKDY-OBLONRKOSA-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