General Information of the Compound
| Compound ID |
CP0943791
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| Compound Name |
18-[2-[2-[2-[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]-6-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxy-propanoyl]amino]-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-8,19-dithia-1,4,11,16,22,25,28,31,34-nonazabicyclo[34.3.0]nonatriacontane-15-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-18-oxo-octadecanoic acid
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| Formula |
C137H216N36O35S2
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| Molecular Weight |
2991.586
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCC(=O)N[C@@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCNC(=O)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[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)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/C137H216N36O35S2/c1-8-80(4)114(130(201)160-93(42-31-55-152-137(145)146)132(203)171-58-33-45-103(171)128(199)169-113(79(2)3)129(200)155-73-106(179)157-92(41-30-54-151-136(143)144)120(191)161-94(116(140)187)67-84-35-22-21-23-36-84)168-107(180)74-154-119(190)91(40-29-53-150-135(141)142)159-124(195)100-76-210-78-109(182)158-90(118(189)149-57-62-207-64-66-208-65-63-206-61-56-148-105(178)46-24-19-17-15-13-11-9-10-12-14-16-18-20-25-47-110(183)184)39-28-52-147-108(181)77-209-75-99(166-122(193)97(71-111(185)186)164-127(198)102-44-34-60-173(102)134(205)112(139)82(6)174)125(196)165-98(70-104(138)177)133(204)172-59-32-43-101(172)126(197)156-81(5)117(188)162-96(69-86-72-153-89-38-27-26-37-88(86)89)121(192)163-95(68-85-48-50-87(176)51-49-85)123(194)170-115(83(7)175)131(202)167-100/h21-23,26-27,35-38,48-51,72,79-83,90-103,112-115,153,174-176H,8-20,24-25,28-34,39-47,52-71,73-78,139H2,1-7H3,(H2,138,177)(H2,140,187)(H,147,181)(H,148,178)(H,149,189)(H,154,190)(H,155,200)(H,156,197)(H,157,179)(H,158,182)(H,159,195)(H,160,201)(H,161,191)(H,162,188)(H,163,192)(H,164,198)(H,165,196)(H,166,193)(H,167,202)(H,168,180)(H,169,199)(H,170,194)(H,183,184)(H,185,186)(H4,141,142,150)(H4,143,144,151)(H4,145,146,152)/t80-,81-,82+,83+,90+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,112-,113-,114-,115-/m0/s1
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| InChIKey |
HKWOTUFTAWRKJZ-PLWVPSQCSA-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