General Information of the Compound
| Compound ID |
CP0912631
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| Compound Name |
SID131463011
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| Structure |
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| Formula |
C29H35N3O2
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| Molecular Weight |
457.618
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| Canonical SMILES |
O=C(Cc1cccnc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#CC3CCCC3)cc1)[C@@H]2CO
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| InChI |
InChI=1S/C29H35N3O2/c33-21-27-29(25-13-11-23(12-14-25)10-9-22-6-1-2-7-22)26-20-31(16-3-4-17-32(26)27)28(34)18-24-8-5-15-30-19-24/h5,8,11-15,19,22,26-27,29,33H,1-4,6-7,16-18,20-21H2/t26-,27+,29+/m1/s1
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| InChIKey |
ATNKIZABRFJLDW-XQFUHLNNSA-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