General Information of the Compound
| Compound ID |
CP0533374
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| Compound Name |
5-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
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| Structure |
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| Formula |
C30H35N5O3
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| Molecular Weight |
513.642
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| Canonical SMILES |
COc1cccc(c1)-c1c([nH]c2ncnc(NC[C@@H]3CCCO3)c12)-c1ccc(OCCN2CCCC2)cc1
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| InChI |
InChI=1S/C30H35N5O3/c1-36-24-7-4-6-22(18-24)26-27-29(31-19-25-8-5-16-37-25)32-20-33-30(27)34-28(26)21-9-11-23(12-10-21)38-17-15-35-13-2-3-14-35/h4,6-7,9-12,18,20,25H,2-3,5,8,13-17,19H2,1H3,(H2,31,32,33,34)/t25-/m0/s1
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| InChIKey |
XMSTXAFMIGLWTF-VWLOTQADSA-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: PT06503, Activated CDC42 kinase 1
Protein ID: PT01754, Activated CDC42 kinase 1