General Information of the Compound
| Compound ID |
CP0454991
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| Compound Name |
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-[2-(dimethylamino)ethyl]-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 |
C28H35F2N7O3
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| Molecular Weight |
555.63
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| Canonical SMILES |
CN(C)CCN1C[C@@H](CC[C@@H](NC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)C1=O)c1cccc(F)c1F
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| InChI |
InChI=1S/C28H35F2N7O3/c1-34(2)15-16-36-17-18(20-5-3-6-21(29)24(20)30)8-9-22(26(36)38)32-27(39)35-13-10-19(11-14-35)37-23-7-4-12-31-25(23)33-28(37)40/h3-7,12,18-19,22H,8-11,13-17H2,1-2H3,(H,32,39)(H,31,33,40)/t18-,22-/m1/s1
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| InChIKey |
XCPUDTSCFHHBHP-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