General Information of the Compound
| Compound ID |
CP0439439
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| Compound Name |
N-[(3R,6S)-1-(cyclopropylmethyl)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
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| Structure |
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| Formula |
C28H32F2N6O3
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| Molecular Weight |
538.599
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| Canonical SMILES |
Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)C(=O)N(CC3CC3)C2)c1F
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| InChI |
InChI=1S/C28H32F2N6O3/c29-21-4-1-3-20(24(21)30)18-8-9-22(26(37)35(16-18)15-17-6-7-17)32-27(38)34-13-10-19(11-14-34)36-23-5-2-12-31-25(23)33-28(36)39/h1-5,12,17-19,22H,6-11,13-16H2,(H,32,38)(H,31,33,39)/t18-,22-/m1/s1
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| InChIKey |
BWZFCOPYHPMTAO-XMSQKQJNSA-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: PT01670, Calcitonin gene-related peptide type 1 receptor