General Information of the Compound
| Compound ID |
CP0957988
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| Compound Name |
(3S)-4-[[(1S,2S)-1-[[(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]-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-12-[2-[2-[3-oxo-3-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethylcarbamoyl]-5,16-dithia-1,8,13,19,22,25,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-3-yl]carbamoyl]-2-methyl-butyl]amino]-3-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoic acid
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| Formula |
C136H215N33O34S2
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| Molecular Weight |
2920.547
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| Canonical SMILES |
CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=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)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)CSCC(=O)N1
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| InChI |
InChI=1S/C136H215N33O34S2/c1-11-14-15-16-17-18-19-20-21-22-26-45-104(173)144-54-61-201-66-67-202-62-55-145-105(174)50-60-200-64-65-203-63-56-146-119(184)92-39-29-51-143-109(178)78-205-77-100(162-131(196)115(82(7)13-3)165-124(189)98(71-111(180)181)161-126(191)102-43-34-59-169(102)134(199)112(137)84(9)170)133(198)168-58-32-42-101(168)125(190)153-83(8)118(183)159-97(70-88-72-149-91-38-28-27-37-90(88)91)122(187)160-96(69-87-46-48-89(172)49-47-87)123(188)166-116(85(10)171)129(194)152-74-107(176)156-99(76-204-79-110(179)155-92)120(185)150-75-108(177)163-114(81(6)12-2)130(195)157-94(41-31-53-148-136(141)142)132(197)167-57-33-44-103(167)127(192)164-113(80(4)5)128(193)151-73-106(175)154-93(40-30-52-147-135(139)140)121(186)158-95(117(138)182)68-86-35-24-23-25-36-86/h23-25,27-28,35-38,46-49,72,80-85,92-103,112-116,149,170-172H,11-22,26,29-34,39-45,50-71,73-79,137H2,1-10H3,(H2,138,182)(H,143,178)(H,144,173)(H,145,174)(H,146,184)(H,150,185)(H,151,193)(H,152,194)(H,153,190)(H,154,175)(H,155,179)(H,156,176)(H,157,195)(H,158,186)(H,159,183)(H,160,187)(H,161,191)(H,162,196)(H,163,177)(H,164,192)(H,165,189)(H,166,188)(H,180,181)(H4,139,140,147)(H4,141,142,148)/t81-,82-,83-,84+,85+,92+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,112-,113-,114-,115-,116-/m0/s1
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| InChIKey |
IHPUKHTYPDWLAT-IHKCAAGVSA-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