General Information of the Compound
| Compound ID |
CP0431818
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(1S)-1-(4-carbamimidoylphenyl)-2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
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| Structure |
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| Formula |
C71H117N21O11
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| Molecular Weight |
1440.853
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| Canonical SMILES |
CC(C)C[C@@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCCc1c[nH]c2ccccc12)c1ccc(cc1)C(N)=N
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| InChI |
InChI=1S/C71H117N21O11/c1-38(2)33-53(84-44(12)93)64(98)88-55(35-40(5)6)66(100)90-56(36-41(7)8)67(101)89-54(34-39(3)4)65(99)86-52(23-18-31-81-71(77)78)63(97)91-57(42(9)10)69(103)87-50(21-15-16-29-72)62(96)85-51(22-17-30-80-70(75)76)61(95)83-43(11)60(94)92-58(45-24-26-46(27-25-45)59(73)74)68(102)79-32-28-47-37-82-49-20-14-13-19-48(47)49/h13-14,19-20,24-27,37-43,50-58,82H,15-18,21-23,28-36,72H2,1-12H3,(H3,73,74)(H,79,102)(H,83,95)(H,84,93)(H,85,96)(H,86,99)(H,87,103)(H,88,98)(H,89,101)(H,90,100)(H,91,97)(H,92,94)(H4,75,76,80)(H4,77,78,81)/t43-,50-,51-,52-,53+,54-,55-,56-,57-,58-/m0/s1
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| InChIKey |
JWQVIEIXGMBAOD-RCXOJSRJSA-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
Protein ID: PT01387, Furin
Protein ID: PT04551, Proprotein convertase subtilisin/kexin type 6
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000119 | DU145 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 40000 nM
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| CL000141 | LNCaP | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 70000 nM
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LO
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