General Information of the Compound
| Compound ID |
CP0403439
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| Compound Name |
US8835436, Example 133
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| Structure |
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| Formula |
C30H31Cl2N5O3
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| Molecular Weight |
580.516
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| Canonical SMILES |
COc1ccc(cc1)-n1cc(nc1-c1ccccc1)C(=O)NCC(O)CN1CCN(CC1)c1cccc(Cl)c1Cl
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| InChI |
InChI=1S/C30H31Cl2N5O3/c1-40-24-12-10-22(11-13-24)37-20-26(34-29(37)21-6-3-2-4-7-21)30(39)33-18-23(38)19-35-14-16-36(17-15-35)27-9-5-8-25(31)28(27)32/h2-13,20,23,38H,14-19H2,1H3,(H,33,39)
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| InChIKey |
CUBBXRQMBRNCPR-UHFFFAOYSA-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: PT00825, 5-hydroxytryptamine receptor 2A
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Protein ID: PT00871, Sodium-dependent serotonin transporter