General Information of the Compound
| Compound ID |
CP0440450
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| Compound Name |
1-(4-{4-[2-(4-{13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidin-1-yl)ethoxy]phenyl}but-3-yn-1-yl)-1-hydroxyurea
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| Structure |
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| Formula |
C32H33ClN4O3
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| Molecular Weight |
557.094
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| Canonical SMILES |
NC(=O)N(O)CCC#Cc1ccc(OCCN2CCC(CC2)=C2c3ccc(Cl)cc3CCc3cccnc23)cc1
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| InChI |
InChI=1S/C32H33ClN4O3/c33-27-10-13-29-26(22-27)9-8-25-5-3-16-35-31(25)30(29)24-14-18-36(19-15-24)20-21-40-28-11-6-23(7-12-28)4-1-2-17-37(39)32(34)38/h3,5-7,10-13,16,22,39H,2,8-9,14-15,17-21H2,(H2,34,38)
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| InChIKey |
YKSKLZDPBLSMIO-UHFFFAOYSA-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