General Information of the Compound
| Compound ID |
CP0502444
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| Compound Name |
(2S,5S,8R,12S)-12-amino-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
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| Structure |
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| Formula |
C33H34Cl2N6O4
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| Molecular Weight |
649.579
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| Canonical SMILES |
N[C@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(Cl)c(Cl)c2)CNC1=O
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| InChI |
InChI=1S/C33H34Cl2N6O4/c34-24-11-10-20(13-25(24)35)12-22-18-38-31(43)26(36)16-30(42)40-29(15-21-17-37-27-9-5-4-8-23(21)27)33(45)41-28(32(44)39-22)14-19-6-2-1-3-7-19/h1-11,13,17,22,26,28-29,37H,12,14-16,18,36H2,(H,38,43)(H,39,44)(H,40,42)(H,41,45)/t22-,26+,28+,29+/m1/s1
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| InChIKey |
PMVVNMAFMROGBJ-ACVDBWASSA-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