General Information of the Compound
| Compound ID |
CP0959564
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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,8R,14S,17S,20S,23S,26S)-8-[[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]-14-[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-23-methyl-2,10,13,16,19,22,25-heptaoxo-5,6-dithia-1,9,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosan-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 |
C152H232N50O42S3
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| Molecular Weight |
3528.037
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CSSC[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)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
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| InChI |
InChI=1S/C152H232N50O42S3/c1-13-74(5)116(143(239)185-96(34-23-50-169-152(162)163)146(242)200-51-25-37-108(200)140(236)195-115(73(3)4)141(237)172-64-110(210)178-90(31-20-47-166-149(156)157)127(223)186-97(121(155)217)55-81-27-16-15-17-28-81)194-112(212)66-171-125(221)104-69-246-247-70-105(147(243)201-52-24-35-106(201)138(234)177-77(8)123(219)187-99(57-83-61-170-89-30-19-18-29-87(83)89)132(228)189-98(56-82-38-40-86(208)41-39-82)135(231)197-118(78(9)205)142(238)173-65-111(211)179-104)193-144(240)117(75(6)14-2)196-136(232)102(60-114(215)216)191-139(235)107-36-26-53-202(107)148(244)120(80(11)207)199-130(226)92(33-22-49-168-151(160)161)184-145(241)119(79(10)206)198-131(227)94(43-45-113(213)214)181-129(225)95(46-54-245-12)183-137(233)103(68-204)192-134(230)101(59-85-63-165-72-175-85)190-128(224)93(42-44-109(154)209)182-133(229)100(58-84-62-164-71-174-84)188-122(218)76(7)176-126(222)91(32-21-48-167-150(158)159)180-124(220)88(153)67-203/h15-19,27-30,38-41,61-63,71-80,88,90-108,115-120,170,203-208H,13-14,20-26,31-37,42-60,64-70,153H2,1-12H3,(H2,154,209)(H2,155,217)(H,164,174)(H,165,175)(H,171,221)(H,172,237)(H,173,238)(H,176,222)(H,177,234)(H,178,210)(H,179,211)(H,180,220)(H,181,225)(H,182,229)(H,183,233)(H,184,241)(H,185,239)(H,186,223)(H,187,219)(H,188,218)(H,189,228)(H,190,224)(H,191,235)(H,192,230)(H,193,240)(H,194,212)(H,195,236)(H,196,232)(H,197,231)(H,198,227)(H,199,226)(H,213,214)(H,215,216)(H4,156,157,166)(H4,158,159,167)(H4,160,161,168)(H4,162,163,169)/t74-,75-,76-,77-,78+,79+,80+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,115-,116-,117-,118-,119-,120-/m0/s1
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| InChIKey |
ARCLHYOXGFPPGC-RGWHDWPHSA-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