General Information of the Compound
| Compound ID |
CP0271716
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| Compound Name |
3-[(4aS,10S,10aR)-2'-amino-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile
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| Structure |
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| Formula |
C22H21N3O2S
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| Molecular Weight |
391.496
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| Canonical SMILES |
C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(ccc1O2)-c1cccc(c1)C#N
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| InChI |
InChI=1S/C22H21N3O2S/c1-21-8-3-9-26-19(21)22(13-28-20(24)25-22)17-11-16(6-7-18(17)27-21)15-5-2-4-14(10-15)12-23/h2,4-7,10-11,19H,3,8-9,13H2,1H3,(H2,24,25)/t19-,21-,22-/m0/s1
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| InChIKey |
BVIMFRJFUFNRFW-BVSLBCMMSA-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