General Information of the Compound
| Compound ID |
CP0947057
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| Compound Name |
(5R*)-N5-(4-Bromo-phenyl)-(6R*)-6-{[(N-ethyl -piperidine-4-carbonyl)-amino]-methyl}-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5-carboxamide
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| Structure |
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| Formula |
C25H32BrN3O2
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| Molecular Weight |
486.454
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| Canonical SMILES |
CCN1CCC(C(=O)NC[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1
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| InChI |
InChI=1S/C25H32BrN3O2/c1-2-29-13-9-16(10-14-29)23(30)27-15-19-20-7-8-21(25(20)11-12-25)22(19)24(31)28-18-5-3-17(26)4-6-18/h3-8,16,19-22H,2,9-15H2,1H3,(H,27,30)(H,28,31)/t19-,20-,21+,22+/m1/s1
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| InChIKey |
OHBXUXJDWBWHOB-CZYKHXBRSA-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