General Information of the Compound
| Compound ID |
CP0436949
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| Compound Name |
(R)-N-methyl-2-(1-(3-(3-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)ureido)phenoxy)-4,8,17-trioxo-6-oxa-3,9,16-triazaoctadecan-18-yloxy)acetamide
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| Structure |
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| Formula |
C40H50N8O9
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| Molecular Weight |
786.887
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| Canonical SMILES |
CNC(=O)COCC(=O)NCCCCCCNC(=O)COCC(=O)NCCOc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
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| InChI |
InChI=1S/C40H50N8O9/c1-41-33(49)24-55-25-34(50)42-19-10-3-4-11-20-43-35(51)26-56-27-36(52)44-21-22-57-30-16-12-15-29(23-30)45-40(54)47-38-39(53)48(2)32-18-9-8-17-31(32)37(46-38)28-13-6-5-7-14-28/h5-9,12-18,23,38H,3-4,10-11,19-22,24-27H2,1-2H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H2,45,47,54)/t38-/m0/s1
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| InChIKey |
KJNLBZJRELEKML-LHEWISCISA-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