General Information of the Compound
| Compound ID |
CP0959613
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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-[[(3S,6R,15R,21R,24S,27S,30S,33S,36S)-21-[[(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]carbamoyl]-3-(2-amino-2-oxo-ethyl)-24-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-33-methyl-2,5,10,17,23,26,29,32,35-nonaoxo-15-[2-[2-[3-oxo-3-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethylcarbamoyl]-8,19-dithia-1,4,11,16,22,25,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-6-yl]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 |
C190H303N59O52S3
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| Molecular Weight |
4342.076
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| Canonical SMILES |
CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[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(=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@@H](C)O)C(=O)N[C@H](C(=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)CSCC(=O)N1
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| InChI |
InChI=1S/C190H303N59O52S3/c1-12-14-15-16-17-18-19-20-21-22-26-51-143(258)208-68-75-299-80-81-300-76-69-209-144(259)60-74-298-78-79-301-77-70-210-160(272)119-42-29-62-207-147(262)99-303-97-136(240-171(283)133(89-150(266)267)237-177(289)139-49-37-73-249(139)185(297)155(109(10)254)246-166(278)123(46-33-66-214-189(201)202)230-181(293)153(107(8)252)244-167(279)125(57-59-149(264)265)227-165(277)126(61-82-302-11)229-173(285)135(96-251)239-170(282)132(87-114-92-206-102-220-114)236-164(276)124(56-58-141(192)256)228-169(281)131(86-113-91-205-101-219-113)234-157(269)105(6)221-162(274)122(45-32-65-213-188(199)200)225-159(271)117(191)95-250)175(287)238-134(88-142(193)257)184(296)248-72-35-48-138(248)176(288)222-106(7)158(270)233-130(85-112-90-216-118-41-28-27-40-116(112)118)168(280)235-129(84-111-52-54-115(255)55-53-111)172(284)245-154(108(9)253)182(294)241-137(98-304-100-148(263)224-119)174(286)226-120(43-30-63-211-186(195)196)161(273)217-94-146(261)242-152(104(5)13-2)180(292)231-127(47-34-67-215-190(203)204)183(295)247-71-36-50-140(247)178(290)243-151(103(3)4)179(291)218-93-145(260)223-121(44-31-64-212-187(197)198)163(275)232-128(156(194)268)83-110-38-24-23-25-39-110/h23-25,27-28,38-41,52-55,90-92,101-109,117,119-140,151-155,216,250-255H,12-22,26,29-37,42-51,56-89,93-100,191H2,1-11H3,(H2,192,256)(H2,193,257)(H2,194,268)(H,205,219)(H,206,220)(H,207,262)(H,208,258)(H,209,259)(H,210,272)(H,217,273)(H,218,291)(H,221,274)(H,222,288)(H,223,260)(H,224,263)(H,225,271)(H,226,286)(H,227,277)(H,228,281)(H,229,285)(H,230,293)(H,231,292)(H,232,275)(H,233,270)(H,234,269)(H,235,280)(H,236,276)(H,237,289)(H,238,287)(H,239,282)(H,240,283)(H,241,294)(H,242,261)(H,243,290)(H,244,279)(H,245,284)(H,246,278)(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+,117-,119+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,151-,152-,153-,154-,155-/m0/s1
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| InChIKey |
VTIVAMOSORKXFR-JOEGEIOJSA-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