General Information of the Compound
| Compound ID |
CP0959606
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| Compound Name |
18-[2-[2-[2-[2-[[(3R,12R,18R,24S,27S,30S,33S,36S)-18-[[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]-3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-24-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-33-methyl-2,7,14,20,23,26,29,32,35-nonaoxo-5,16-dithia-1,8,13,19,22,25,28,31,34-nonazabicyclo[34.3.0]nonatriacontane-12-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-18-oxo-octadecanoic acid
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| Formula |
C135H212N32O34S2
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| Molecular Weight |
2891.505
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCNC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[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/C135H212N32O34S2/c1-10-80(5)113(129(194)155-93(43-33-55-146-135(140)141)131(196)165-58-35-46-102(165)126(191)162-112(79(3)4)127(192)149-72-104(172)152-92(42-32-54-145-134(138)139)120(185)156-94(116(137)181)67-85-37-25-24-26-38-85)161-106(174)74-148-119(184)98-75-202-78-108(176)153-91(118(183)144-57-62-200-64-66-201-65-63-199-61-56-143-103(171)47-27-22-20-18-16-14-12-13-15-17-19-21-23-28-48-109(177)178)41-31-53-142-107(175)77-203-76-99(160-130(195)114(81(6)11-2)163-123(188)97(70-110(179)180)159-125(190)101-45-36-60-167(101)133(198)111(136)83(8)168)132(197)166-59-34-44-100(166)124(189)151-82(7)117(182)157-96(69-87-71-147-90-40-30-29-39-89(87)90)121(186)158-95(68-86-49-51-88(170)52-50-86)122(187)164-115(84(9)169)128(193)150-73-105(173)154-98/h24-26,29-30,37-40,49-52,71,79-84,91-102,111-115,147,168-170H,10-23,27-28,31-36,41-48,53-70,72-78,136H2,1-9H3,(H2,137,181)(H,142,175)(H,143,171)(H,144,183)(H,148,184)(H,149,192)(H,150,193)(H,151,189)(H,152,172)(H,153,176)(H,154,173)(H,155,194)(H,156,185)(H,157,182)(H,158,186)(H,159,190)(H,160,195)(H,161,174)(H,162,191)(H,163,188)(H,164,187)(H,177,178)(H,179,180)(H4,138,139,145)(H4,140,141,146)/t80-,81-,82-,83+,84+,91+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,111-,112-,113-,114-,115-/m0/s1
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| InChIKey |
QWDPJIKWGQZCPV-BMMFRJTCSA-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