General Information of the Compound
| Compound ID |
CP0949792
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| Compound Name |
(1R,2S,5S)-3-((S)-2-Amino-4-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)-4-oxo-butanoyl)-3-azabicyclo[3.1.0]hexane-2-carbonitrile 2,2,2-trifluoroacetate
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| Structure |
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| Formula |
C29H30F5N5O4
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| Molecular Weight |
607.58
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| Canonical SMILES |
N#C[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C27H29F2N5O2.C2HF3O2/c28-20-5-1-17(2-6-20)26(18-3-7-21(29)8-4-18)33-11-9-32(10-12-33)25(35)14-23(31)27(36)34-16-19-13-22(19)24(34)15-30;3-2(4,5)1(6)7/h1-8,19,22-24,26H,9-14,16,31H2;(H,6,7)/t19-,22-,23+,24-;/m1./s1
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| InChIKey |
NMDJNMNYSAUHMK-LAJOHXGESA-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