General Information of the Compound
| Compound ID |
CP0561770
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| Compound Name |
3-(dimethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[3-(dimethylamino)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 |
C52H58N8O4S2
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| Molecular Weight |
923.222
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| Canonical SMILES |
CN(C)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(C)C)c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C52H58N8O4S2/c1-57(2)31-27-45(61)55-47(39-13-7-5-8-14-39)51(63)59-29-11-17-41(59)49-53-33-43(65-49)37-23-19-35(20-24-37)36-21-25-38(26-22-36)44-34-54-50(66-44)42-18-12-30-60(42)52(64)48(40-15-9-6-10-16-40)56-46(62)28-32-58(3)4/h5-10,13-16,19-26,33-34,41-42,47-48H,11-12,17-18,27-32H2,1-4H3,(H,55,61)(H,56,62)/t41-,42-,47+,48+/m0/s1
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| InChIKey |
UDDVYJHUCQCQLZ-YNGQCAQYSA-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