General Information of the Compound
| Compound ID |
CP0432566
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| Compound Name |
(3S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
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| Structure |
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| Formula |
C26H29N5O3
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| Molecular Weight |
459.55
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| Canonical SMILES |
Cc1ccc(CNC(=O)[C@H]2CCCN(C2)c2ccnc(Nc3ccc4OCCOc4c3)n2)cc1
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| InChI |
InChI=1S/C26H29N5O3/c1-18-4-6-19(7-5-18)16-28-25(32)20-3-2-12-31(17-20)24-10-11-27-26(30-24)29-21-8-9-22-23(15-21)34-14-13-33-22/h4-11,15,20H,2-3,12-14,16-17H2,1H3,(H,28,32)(H,27,29,30)/t20-/m0/s1
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| InChIKey |
UIISEQIERCJOIL-FQEVSTJZSA-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
Protein ID: PT01203, ALK tyrosine kinase receptor
Protein ID: PT01104, Insulin-like growth factor 1 receptor