General Information of the Compound
| Compound ID |
CP0537741
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| Compound Name |
(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[2-(4-hydroxyphenyl)selanylacetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
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| Structure |
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| Formula |
C53H74N16O12Se
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| Molecular Weight |
1206.235
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| Canonical SMILES |
COc1ccc(C[C@@H](NC(=O)C[Se]c2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)cc1
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| InChI |
InChI=1S/C53H74N16O12Se/c1-81-33-17-13-31(14-18-33)27-38(63-44(73)29-82-34-19-15-32(70)16-20-34)47(76)67-39(26-30-8-3-2-4-9-30)48(77)65-36(21-22-42(54)71)46(75)68-40(28-43(55)72)49(78)66-37(11-6-24-62-53(59)60)51(80)69-25-7-12-41(69)50(79)64-35(45(56)74)10-5-23-61-52(57)58/h2-4,8-9,13-20,35-41,70H,5-7,10-12,21-29H2,1H3,(H2,54,71)(H2,55,72)(H2,56,74)(H,63,73)(H,64,79)(H,65,77)(H,66,78)(H,67,76)(H,68,75)(H4,57,58,61)(H4,59,60,62)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
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| InChIKey |
MFMOMCUBAFFPQJ-MFVUMRCOSA-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