General Information of the Compound
| Compound ID |
CP0575367
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| Compound Name |
3-(diethylamino)-N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[3-(diethylamino)propanoylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide
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| Structure |
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| Formula |
C56H66N8O4S2
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| Molecular Weight |
979.33
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| Canonical SMILES |
CCN(CC)CCC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(s1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc(s1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CCN(CC)CC)c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C56H66N8O4S2/c1-5-61(6-2)35-31-49(65)59-51(43-17-11-9-12-18-43)55(67)63-33-15-21-45(63)53-57-37-47(69-53)41-27-23-39(24-28-41)40-25-29-42(30-26-40)48-38-58-54(70-48)46-22-16-34-64(46)56(68)52(44-19-13-10-14-20-44)60-50(66)32-36-62(7-3)8-4/h9-14,17-20,23-30,37-38,45-46,51-52H,5-8,15-16,21-22,31-36H2,1-4H3,(H,59,65)(H,60,66)/t45-,46-,51-,52+/m0/s1
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| InChIKey |
DSUDUVVINJTTMS-BBRNPXLWSA-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