General Information of the Compound
| Compound ID |
CP0958526
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| Compound Name |
(5R*)-N5-(2-Bromo-pyrazin-5-yl)-(6R*)-N6-(4-pyrrolidin-1-yl-butyl)-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide hydrochloride
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| Structure |
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| Formula |
C23H31BrClN5O2
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| Molecular Weight |
524.891
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| Canonical SMILES |
Cl.O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2cnc(Br)cn2)[C@@H]2C=C[C@H]1C21CC1
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| InChI |
InChI=1S/C23H30BrN5O2.ClH/c24-17-13-27-18(14-26-17)28-22(31)20-16-6-5-15(23(16)7-8-23)19(20)21(30)25-9-1-2-10-29-11-3-4-12-29;/h5-6,13-16,19-20H,1-4,7-12H2,(H,25,30)(H,27,28,31);1H/t15-,16+,19-,20-;/m1./s1
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| InChIKey |
NDSZMLNQDTYXEM-XDSOLZPBSA-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: PT00605, FML2_HUMAN
Protein ID: PT02590, N-formyl peptide receptor 2