General Information of the Compound
| Compound ID |
CP0578315
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| Compound Name |
(2R)-N'-[5-(2,2-difluoroethylcarbamoyl)-2-methylpyrazol-3-yl]-2-methyl-N-[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]butanediamide
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| Structure |
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| Formula |
C24H29F2N7O4
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| Molecular Weight |
517.537
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| Canonical SMILES |
C[C@H](CC(=O)Nc1cc(nn1C)C(=O)NCC(F)F)C(=O)N[C@H]1c2ccccc2CN2CCCN2C1=O
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| InChI |
InChI=1S/C24H29F2N7O4/c1-14(10-20(34)28-19-11-17(30-31(19)2)23(36)27-12-18(25)26)22(35)29-21-16-7-4-3-6-15(16)13-32-8-5-9-33(32)24(21)37/h3-4,6-7,11,14,18,21H,5,8-10,12-13H2,1-2H3,(H,27,36)(H,28,34)(H,29,35)/t14-,21+/m1/s1
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| InChIKey |
ABCXEHSEVZQEED-SZNDQCEHSA-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