General Information of the Compound
| Compound ID |
CP0853645
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| Compound Name |
3-(2-butynyl)-6-(4-imidazol-1-ylbenzoyl)-2-[(S)-1-(4-trifluoromethylphenyl)ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one dihydrochloride
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| Structure |
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| Formula |
C30H29Cl2F3N6O2
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| Molecular Weight |
633.502
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| Canonical SMILES |
CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(-n3ccnc3)cc1)CC2.Cl.Cl
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| InChI |
InChI=1S/C30H27F3N6O2.2ClH/c1-3-4-15-39-28(41)25-18-37(27(40)22-7-11-24(12-8-22)38-17-14-34-19-38)16-13-26(25)36-29(39)35-20(2)21-5-9-23(10-6-21)30(31,32)33;;/h5-12,14,17,19-20H,13,15-16,18H2,1-2H3,(H,35,36);2*1H/t20-;;/m0../s1
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| InChIKey |
VKZZTMCAEMAWPE-FJSYBICCSA-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