General Information of the Compound
| Compound ID |
CP0462329
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| Compound Name |
CHEMBL4466775
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| Formula |
C31H42N6OS
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| Molecular Weight |
546.785
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| Canonical SMILES |
CSc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1
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| InChI |
InChI=1S/C31H42N6OS/c1-39-27-5-3-2-4-22(27)17-34-30-35-18-25(15-32)29(37-30)36-19-31-12-21-10-23(13-31)28(24(11-21)14-31)33-16-20-6-8-26(38)9-7-20/h2-5,18,20-21,23-24,26,28,33,38H,6-14,16-17,19H2,1H3,(H2,34,35,36,37)/t20-,21?,23?,24?,26-,28?,31?
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| InChIKey |
AZLTUVHOOBTHPS-RQPOGXEESA-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