General Information of the Compound
Compound ID |
CP0966489
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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-[[(3S,6S,9S,12R,27R,30S,33S,36S)-27-[[(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]carbamoyl]-3-(2-amino-2-oxo-ethyl)-9-(carboxymethyl)-30-(1H-indol-3-ylmethyl)-33-methyl-6-[(1S)-1-methylpropyl]-2,5,8,11,16,23,29,32,35-nonaoxo-14,25-dithia-1,4,7,10,17,22,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-12-yl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]amino]-5-oxo-pentanoic acid
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Formula |
C156H248N56O44S3
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Molecular Weight |
3708.249
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Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](NC(=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(=O)O)C(=O)N[C@@H]([C@@H](C)CC)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)N1)[C@@H](C)O)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/C156H248N56O44S3/c1-13-76(5)119(146(251)195-97(37-26-51-179-156(169)170)150(255)211-52-28-39-108(211)143(248)206-118(75(3)4)144(249)182-64-112(221)189-91(34-23-48-176-153(163)164)130(235)196-98(124(160)229)55-83-29-16-15-17-30-83)205-113(222)66-181-128(233)90(33-22-47-175-152(161)162)188-111(220)65-183-145(250)121(80(9)215)208-141(246)106-70-259-72-115(224)174-46-21-20-45-173-114(223)71-258-69-105(140(245)200-102(60-117(227)228)138(243)207-120(77(6)14-2)147(252)201-103(59-110(159)219)151(256)212-53-27-38-107(212)142(247)187-79(8)126(231)197-99(135(240)203-106)56-84-61-180-89-32-19-18-31-87(84)89)204-149(254)123(82(11)217)209-133(238)93(36-25-50-178-155(167)168)194-148(253)122(81(10)216)210-134(239)95(41-43-116(225)226)191-132(237)96(44-54-257-12)193-139(244)104(68-214)202-137(242)101(58-86-63-172-74-185-86)199-131(236)94(40-42-109(158)218)192-136(241)100(57-85-62-171-73-184-85)198-125(230)78(7)186-129(234)92(35-24-49-177-154(165)166)190-127(232)88(157)67-213/h15-19,29-32,61-63,73-82,88,90-108,118-123,180,213-217H,13-14,20-28,33-60,64-72,157H2,1-12H3,(H2,158,218)(H2,159,219)(H2,160,229)(H,171,184)(H,172,185)(H,173,223)(H,174,224)(H,181,233)(H,182,249)(H,183,250)(H,186,234)(H,187,247)(H,188,220)(H,189,221)(H,190,232)(H,191,237)(H,192,241)(H,193,244)(H,194,253)(H,195,251)(H,196,235)(H,197,231)(H,198,230)(H,199,236)(H,200,245)(H,201,252)(H,202,242)(H,203,240)(H,204,254)(H,205,222)(H,206,248)(H,207,243)(H,208,246)(H,209,238)(H,210,239)(H,225,226)(H,227,228)(H4,161,162,175)(H4,163,164,176)(H4,165,166,177)(H4,167,168,178)(H4,169,170,179)/t76-,77-,78-,79-,80+,81+,82+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,118-,119-,120-,121-,122-,123-/m0/s1
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InChIKey |
WMEHEUDQYHBJHM-WDMLACRYSA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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