General Information of the Compound
| Compound ID |
CP0959549
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| Compound Name |
(5S,11S)-11-benzyl-5-(pyridin-4-ylmethyl)-2,3,4,5,10,11,13,14-octahydrospiro[benzo[q][1,4,7,10,13]oxatetraazacyclooctadecine-8,1'-cyclopentane]-6,9,12(7H)-trione
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| Structure |
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| Formula |
C34H39N5O4
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| Molecular Weight |
581.717
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| Canonical SMILES |
O=C1NC2(CCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC/C=C\c2ccccc2OCCN[C@H]1Cc1ccncc1
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| InChI |
InChI=1S/C34H39N5O4/c40-31-29(24-25-9-2-1-3-10-25)38-33(42)34(16-6-7-17-34)39-32(41)28(23-26-14-19-35-20-15-26)36-21-22-43-30-13-5-4-11-27(30)12-8-18-37-31/h1-5,8-15,19-20,28-29,36H,6-7,16-18,21-24H2,(H,37,40)(H,38,42)(H,39,41)/b12-8-/t28-,29-/m0/s1
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| InChIKey |
OTVLLODKOCCDQL-ZCNGOZJFSA-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