General Information of the Compound
| Compound ID |
CP0396271
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| Compound Name |
CHEMBL2386493
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| Formula |
C10H16BClN5O12P3
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| Molecular Weight |
537.448
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| Canonical SMILES |
B[P@@](=O)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(Cl)nc12)OP(O)(=O)OP(O)(O)=O
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| InChI |
InChI=1S/C10H16BClN5O12P3/c11-30(20,28-32(24,25)29-31(21,22)23)26-1-3-5(18)6(19)9(27-3)17-2-14-4-7(13)15-10(12)16-8(4)17/h2-3,5-6,9,18-19H,1,11H2,(H,24,25)(H2,13,15,16)(H2,21,22,23)/t3-,5-,6-,9-,30-/m1/s1
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| InChIKey |
MVEBOWLCRZECEK-HWGIVQQCSA-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: PT06505, P2Y purinoceptor 1
Protein ID: PT01877, P2Y purinoceptor 1