General Information of the Compound
| Compound ID |
CP0850662
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| Compound Name |
4-{3-(2-butynyl)-4-oxo-2-[(S)-1-(4-trifluoromethylphenyl)ethylanino]-3,5,7,8-tetrahydro-4H-pyrido[4,3-d]pyrimidine-6-carbonyl}-3-fluorobenzonitrile hydrochloride
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| Structure |
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| Formula |
C28H24ClF4N5O2
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| Molecular Weight |
573.978
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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(C#N)cc1F)CC2.Cl
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| InChI |
InChI=1S/C28H23F4N5O2.ClH/c1-3-4-12-37-26(39)22-16-36(25(38)21-10-5-18(15-33)14-23(21)29)13-11-24(22)35-27(37)34-17(2)19-6-8-20(9-7-19)28(30,31)32;/h5-10,14,17H,11-13,16H2,1-2H3,(H,34,35);1H/t17-;/m0./s1
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| InChIKey |
PWWQROCSSHFYQD-LMOVPXPDSA-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