General Information of the Compound
| Compound ID |
CP0450824
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| Compound Name |
3-[(1S)-1-[2,3-dichloro-4-(2-cyclopropylethynyl)phenyl]ethyl]-1-methyl-1-[1-(5-pyrimidin-2-yl-2,3-dihydro-1H-inden-1-yl)piperidin-4-yl]urea
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| Structure |
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| Formula |
C33H35Cl2N5O
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| Molecular Weight |
588.583
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| Canonical SMILES |
C[C@H](NC(=O)N(C)C1CCN(CC1)C1CCc2cc(ccc12)-c1ncccn1)c1ccc(C#CC2CC2)c(Cl)c1Cl
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| InChI |
InChI=1S/C33H35Cl2N5O/c1-21(27-11-8-23(30(34)31(27)35)7-6-22-4-5-22)38-33(41)39(2)26-14-18-40(19-15-26)29-13-10-24-20-25(9-12-28(24)29)32-36-16-3-17-37-32/h3,8-9,11-12,16-17,20-22,26,29H,4-5,10,13-15,18-19H2,1-2H3,(H,38,41)/t21-,29?/m0/s1
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| InChIKey |
AUDCBTGZHZNWMI-TYKNXJODSA-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