General Information of the Compound
| Compound ID |
CP0406552
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| Compound Name |
(2S)-2-{2-[(2S)-2-[(4-{[bis(pyridin-2-ylmethyl)amino]methyl}phenyl)formamido]-3-phenylpropanamido]acetamido}-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-4-methylpentanamide
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| Structure |
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| Formula |
C54H65N13O6
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| Molecular Weight |
992.199
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C54H65N13O6/c1-35(2)27-46(53(73)64-44(19-12-26-60-54(56)57)52(72)65-45(49(55)69)29-39-30-61-43-18-7-6-17-42(39)43)63-48(68)31-62-51(71)47(28-36-13-4-3-5-14-36)66-50(70)38-22-20-37(21-23-38)32-67(33-40-15-8-10-24-58-40)34-41-16-9-11-25-59-41/h3-11,13-18,20-25,30,35,44-47,61H,12,19,26-29,31-34H2,1-2H3,(H2,55,69)(H,62,71)(H,63,68)(H,64,73)(H,65,72)(H,66,70)(H4,56,57,60)/t44-,45-,46-,47-/m0/s1
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| InChIKey |
KSJOSRXEKDJZKJ-GBGBWPTHSA-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