General Information of the Compound
Compound ID |
CP0014854
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Compound Name |
3-cyano-N-[(1R,3S)-3-(cyanoamino)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide
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Structure |
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Formula |
C23H17N7O2S
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Molecular Weight |
455.503
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Canonical SMILES |
O=S(=O)(N[C@@H]1C[C@H](NC#N)c2cc(ccc12)-c1ncnc2[nH]ccc12)c1cccc(c1)C#N
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InChI |
InChI=1S/C23H17N7O2S/c24-11-14-2-1-3-16(8-14)33(31,32)30-21-10-20(27-12-25)19-9-15(4-5-17(19)21)22-18-6-7-26-23(18)29-13-28-22/h1-9,13,20-21,27,30H,10H2,(H,26,28,29)/t20-,21+/m0/s1
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InChIKey |
FFUNATYJMMDJPN-LEWJYISDSA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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