General Information of the Compound
| Compound ID |
CP0387430
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| Compound Name |
3-[(1S)-1-(2,3-dichloro-4-ethynylphenyl)ethyl]-1-methyl-1-[1-[5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]urea
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| Structure |
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| Formula |
C31H33Cl2N5O
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| Molecular Weight |
562.545
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| Canonical SMILES |
C[C@H](NC(=O)N(C)C1CCN(CC1)C1CCc2cc(ccc12)-c1cc(C)ncn1)c1ccc(C#C)c(Cl)c1Cl
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| InChI |
InChI=1S/C31H33Cl2N5O/c1-5-21-6-9-25(30(33)29(21)32)20(3)36-31(39)37(4)24-12-14-38(15-13-24)28-11-8-22-17-23(7-10-26(22)28)27-16-19(2)34-18-35-27/h1,6-7,9-10,16-18,20,24,28H,8,11-15H2,2-4H3,(H,36,39)/t20-,28?/m0/s1
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| InChIKey |
VNDSDKMMHFHLMN-CQHAJPFMSA-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