General Information of the Compound
| Compound ID |
CP0396161
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| Compound Name |
3-N-[4-[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-chlorophenyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
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| Structure |
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| Formula |
C26H29Cl2N9S
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| Molecular Weight |
570.554
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| Canonical SMILES |
Cc1csc2c(nc(Cl)nc12)-n1nc(Nc2ccc(N3CCN(CC3)[C@@H]3C[C@H]4CC[C@@H]3C4)c(Cl)c2)nc1N
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| InChI |
InChI=1S/C26H29Cl2N9S/c1-14-13-38-22-21(14)31-24(28)32-23(22)37-25(29)33-26(34-37)30-17-4-5-19(18(27)12-17)35-6-8-36(9-7-35)20-11-15-2-3-16(20)10-15/h4-5,12-13,15-16,20H,2-3,6-11H2,1H3,(H3,29,30,33,34)/t15-,16+,20+/m0/s1
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| InChIKey |
VMMYOXWMJSIMQE-RZQQEMMASA-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