General Information of the Compound
| Compound ID |
CP0924355
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| Compound Name |
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-[[(1R)-1-[[(1S)-1-[[(1S)-1-[(2S)-2-[[(1R)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[(2S,3aS,7aS)-2-[[(1S)-2-[(2S)-2-[[(1R)-1-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-[(4-iodophenyl)methyl]-2-oxo-ethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-(1H-imidazol-4-ylmethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-methyl-carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidine-1-carbonyl]-5-guanidino-pentyl]carbamoyl]-4-amino-4-oxo-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-5-guanidino-pentyl]amino]-2-oxo-ethoxy]ethoxy]ethylamino]-2-oxo-ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxo-butyl]amino]-18-oxo-octadecanoic acid
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| Formula |
C133H211IN36O30
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| Molecular Weight |
2921.277
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| Canonical SMILES |
CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)C[C@@H]2CCCC[C@@H]21)N(C)C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
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| InChI |
InChI=1S/C133H211IN36O30/c1-83(2)72-105(122(188)166-101(79-171)119(185)163-98(76-90-77-146-82-155-90)118(184)158-91(37-27-59-151-131(140)141)114(180)154-78-112(177)170-102-40-22-21-34-88(102)75-106(170)123(189)164-99(73-85-47-51-89(134)52-48-85)126(192)169-65-31-42-104(169)121(187)165-100(128(195)196)74-84-45-49-87(50-46-84)86-32-17-16-18-33-86)167(3)124(190)95(39-29-61-153-133(144)145)162-120(186)103-41-30-64-168(103)125(191)96(36-24-26-58-150-130(138)139)161-117(183)94(53-55-107(135)172)160-116(182)93(38-28-60-152-132(142)143)159-115(181)92(35-23-25-57-149-129(136)137)156-111(176)81-200-71-69-198-67-63-148-110(175)80-199-70-68-197-66-62-147-108(173)56-54-97(127(193)194)157-109(174)43-19-14-12-10-8-6-4-5-7-9-11-13-15-20-44-113(178)179/h16-18,32-33,45-52,77,82-83,88,91-106,171H,4-15,19-31,34-44,53-76,78-81H2,1-3H3,(H2,135,172)(H,146,155)(H,147,173)(H,148,175)(H,154,180)(H,156,176)(H,157,174)(H,158,184)(H,159,181)(H,160,182)(H,161,183)(H,162,186)(H,163,185)(H,164,189)(H,165,187)(H,166,188)(H,178,179)(H,193,194)(H,195,196)(H4,136,137,149)(H4,138,139,150)(H4,140,141,151)(H4,142,143,152)(H4,144,145,153)/t88-,91-,92-,93+,94-,95+,96-,97-,98-,99-,100+,101-,102-,103-,104-,105-,106-/m0/s1
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| InChIKey |
UAIVYBOTAMLOPZ-ZSBQYRKRSA-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