General Information of the Compound
| Compound ID |
CP0966479
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| Compound Name |
18-[[(1S)-5-[3-[2-[2-[3-[2-[2-[[(3S,6S,9S,11R,20R,26R,29S,32S,35S)-26-[[(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)-11-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]carbamoyl]-9-(carboxymethyl)-29-(1H-indol-3-ylmethyl)-32-methyl-6-[(1S)-1-methylpropyl]-2,5,8,15,22,28,31,34-octaoxo-13,24-dithia-1,4,7,10,16,21,27,30,33-nonazabicyclo[33.3.0]octatriacontane-20-carbonyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-carboxy-pentyl]amino]-18-oxo-octadecanoic acid
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| Formula |
C143H234N38O39S2
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| Molecular Weight |
3173.806
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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)N[C@@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCNC(=O)CSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](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/C143H234N38O39S2/c1-10-84(5)118(136(211)170-96(47-36-58-159-143(151)152)138(213)180-61-38-49-105(180)133(208)176-117(83(3)4)134(209)162-76-111(189)167-95(46-35-57-158-142(149)150)127(202)171-98(122(145)197)71-89-39-25-24-26-40-89)175-112(190)78-161-126(201)94(45-34-56-157-141(147)148)166-110(188)77-163-135(210)121(88(9)183)179-131(206)103-80-222-82-114(192)168-93(125(200)156-60-66-220-70-68-218-64-53-108(186)155-59-65-219-69-67-217-63-52-107(185)153-54-32-31-43-97(140(215)216)169-109(187)50-27-22-20-18-16-14-12-13-15-17-19-21-23-28-51-115(193)194)44-33-55-154-113(191)81-221-79-102(130(205)178-120(87(8)182)123(146)198)165-100(74-116(195)196)129(204)177-119(85(6)11-2)137(212)173-101(73-106(144)184)139(214)181-62-37-48-104(181)132(207)164-86(7)124(199)172-99(128(203)174-103)72-90-75-160-92-42-30-29-41-91(90)92/h24-26,29-30,39-42,75,83-88,93-105,117-121,160,165,182-183H,10-23,27-28,31-38,43-74,76-82H2,1-9H3,(H2,144,184)(H2,145,197)(H2,146,198)(H,153,185)(H,154,191)(H,155,186)(H,156,200)(H,161,201)(H,162,209)(H,163,210)(H,164,207)(H,166,188)(H,167,189)(H,168,192)(H,169,187)(H,170,211)(H,171,202)(H,172,199)(H,173,212)(H,174,203)(H,175,190)(H,176,208)(H,177,204)(H,178,205)(H,179,206)(H,193,194)(H,195,196)(H,215,216)(H4,147,148,157)(H4,149,150,158)(H4,151,152,159)/t84-,85-,86-,87+,88+,93+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,117-,118-,119-,120-,121-/m0/s1
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| InChIKey |
DPUSXDWRCWUMJU-AIULPJJSSA-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