General Information of the Compound
| Compound ID |
CP0393810
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| Compound Name |
3-phenylpropyl (1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxylate
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| Structure |
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| Formula |
C28H26ClN5O4S
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| Molecular Weight |
564.067
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| Canonical SMILES |
CNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)OCCCc1ccccc1)C#Cc1ccc(Cl)s1
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| InChI |
InChI=1S/C28H26ClN5O4S/c1-30-25-21-26(33-20(32-25)12-10-17-9-11-19(29)39-17)34(15-31-21)22-18-14-28(18,24(36)23(22)35)27(37)38-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9,11,15,18,22-24,35-36H,5,8,13-14H2,1H3,(H,30,32,33)/t18-,22-,23+,24+,28+/m1/s1
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| InChIKey |
OXVZGJIJDLNINF-JIGPFOKVSA-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: PT00871, Sodium-dependent serotonin transporter
Protein ID: PT05120, Transmembrane domain-containing protein TMIGD3