General Information of the Compound
| Compound ID |
CP0465570
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| Compound Name |
4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
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| Structure |
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| Formula |
C28H27N3O3
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| Molecular Weight |
453.542
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| Canonical SMILES |
OC(=O)c1ccc(cc1)N1c2ccccc2C(=NN(Cc2ccccc2)C1=O)C1CCCCC1
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| InChI |
InChI=1S/C28H27N3O3.C7H17NO5/c32-27(33)22-15-17-23(18-16-22)31-25-14-8-7-13-24(25)26(21-11-5-2-6-12-21)29-30(28(31)34)19-20-9-3-1-4-10-20;1-8-2-4(10)6(12)7(13)5(11)3-9/h1,3-4,7-10,13-18,21H,2,5-6,11-12,19H2,(H,32,33);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
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| InChIKey |
ANALXTPTEFGGIT-WZTVWXICSA-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