General Information of the Compound
| Compound ID |
CP0140960
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| Compound Name |
(2S)-N-[4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(6-oxopyridazin-1-yl)propanamide
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| Structure |
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| Formula |
C24H27N5O3
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| Molecular Weight |
433.512
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| Canonical SMILES |
C[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@@H](N2)[C@H](O)c2cccnc2)cc1)n1ncccc1=O
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| InChI |
InChI=1S/C24H27N5O3/c1-16(29-22(30)5-3-13-26-29)24(32)28-19-8-6-17(7-9-19)14-20-10-11-21(27-20)23(31)18-4-2-12-25-15-18/h2-9,12-13,15-16,20-21,23,27,31H,10-11,14H2,1H3,(H,28,32)/t16-,20-,21+,23+/m0/s1
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| InChIKey |
KJQNVVRQSWUQHQ-WWTKIRLPSA-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