General Information of the Compound
| Compound ID |
CP0454968
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| Compound Name |
N-[(1R)-2-(1H-indol-3-yl)-1-{5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-4H-1,2,4-triazol-3-yl}ethyl]piperidine-4-carboxamide
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| Structure |
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| Formula |
C34H35N7O
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| Molecular Weight |
557.702
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| Canonical SMILES |
O=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1-c1ccccc1)C1CCNCC1
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| InChI |
InChI=1S/C34H35N7O/c42-34(23-16-18-35-19-17-23)38-31(20-25-22-37-30-13-7-5-11-28(25)30)33-40-39-32(41(33)26-8-2-1-3-9-26)15-14-24-21-36-29-12-6-4-10-27(24)29/h1-13,21-23,31,35-37H,14-20H2,(H,38,42)/t31-/m1/s1
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| InChIKey |
GQRRMXRDZHSZNL-WJOKGBTCSA-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