General Information of the Compound
| Compound ID |
CP0969612
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| Compound Name |
(3S)-4-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[2-[[(1S)-1-[2-[[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]amino]-2-oxo-ethyl]-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]-3-[[(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(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]-19-butyl-16-(2-carboxyethyl)-10-(3-guanidinopropyl)-7,13-bis[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-4-oxo-butanoic acid
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| Formula |
C153H240N52O43S2
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| Molecular Weight |
3560.058
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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)CSSC[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](CCCNC(=N)N)CC(=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/C153H240N52O43S2/c1-13-16-33-91-128(228)185-95(46-48-114(218)219)131(231)203-120(79(11)209)145(245)187-93(37-25-52-172-152(164)165)130(230)202-121(80(12)210)146(246)197-105(71-250-249-70-104(138(238)195-103(69-207)136(236)184-91)196-129(229)94(45-47-108(155)212)186-133(233)100(59-85-64-168-72-178-85)191-123(223)76(8)179-126(226)92(36-24-51-171-151(162)163)183-125(225)88(154)68-206)137(237)193-101(62-115(220)221)135(235)200-118(75(7)15-3)144(244)194-102(61-109(156)213)148(248)205-55-27-39-106(205)139(239)180-77(9)124(224)190-99(58-83-63-174-89-34-21-20-32-87(83)89)132(232)192-98(57-82-41-43-86(211)44-42-82)134(234)201-119(78(10)208)142(242)177-66-111(215)181-84(31-22-49-169-149(158)159)60-110(214)175-65-113(217)198-117(74(6)14-2)143(243)188-96(38-26-53-173-153(166)167)147(247)204-54-28-40-107(204)140(240)199-116(73(4)5)141(241)176-67-112(216)182-90(35-23-50-170-150(160)161)127(227)189-97(122(157)222)56-81-29-18-17-19-30-81/h17-21,29-30,32,34,41-44,63-64,72-80,84,88,90-107,116-121,174,206-211H,13-16,22-28,31,33,35-40,45-62,65-71,154H2,1-12H3,(H2,155,212)(H2,156,213)(H2,157,222)(H,168,178)(H,175,214)(H,176,241)(H,177,242)(H,179,226)(H,180,239)(H,181,215)(H,182,216)(H,183,225)(H,184,236)(H,185,228)(H,186,233)(H,187,245)(H,188,243)(H,189,227)(H,190,224)(H,191,223)(H,192,232)(H,193,237)(H,194,244)(H,195,238)(H,196,229)(H,197,246)(H,198,217)(H,199,240)(H,200,235)(H,201,234)(H,202,230)(H,203,231)(H,218,219)(H,220,221)(H4,158,159,169)(H4,160,161,170)(H4,162,163,171)(H4,164,165,172)(H4,166,167,173)/t74-,75-,76-,77-,78+,79+,80+,84-,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,116-,117-,118-,119-,120-,121-/m0/s1
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| InChIKey |
WNXVZRCANVLJNG-OTIAOHQTSA-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