General Information of the Compound
| Compound ID |
CP0074648
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| Compound Name |
N-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(4-oxoquinazolin-3-yl)acetamide
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| Structure |
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| Formula |
C28H28N4O3
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| Molecular Weight |
468.557
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| Canonical SMILES |
O[C@@H]([C@H]1CC[C@@H](Cc2ccc(NC(=O)Cn3cnc4ccccc4c3=O)cc2)N1)c1ccccc1
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| InChI |
InChI=1S/C28H28N4O3/c33-26(17-32-18-29-24-9-5-4-8-23(24)28(32)35)31-21-12-10-19(11-13-21)16-22-14-15-25(30-22)27(34)20-6-2-1-3-7-20/h1-13,18,22,25,27,30,34H,14-17H2,(H,31,33)/t22-,25+,27+/m0/s1
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| InChIKey |
RJTCPQUWULEEAK-GEWUYGHSSA-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: PT01493, Beta-3 adrenergic receptor
Protein ID: PT00871, Sodium-dependent serotonin transporter