General Information of the Compound
| Compound ID |
CP0564669
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| Compound Name |
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(thiophene-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]thiophene-3-carboxamide
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| Structure |
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| Formula |
C52H44N6O4S4
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| Molecular Weight |
945.23
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| Canonical SMILES |
O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(s1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc(s1)[C@@H]1CCCN1C(=O)[C@H](NC(=O)c1ccsc1)c1ccccc1)c1ccccc1)c1ccsc1
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| InChI |
InChI=1S/C52H44N6O4S4/c59-47(39-23-27-63-31-39)55-45(37-9-3-1-4-10-37)51(61)57-25-7-13-41(57)49-53-29-43(65-49)35-19-15-33(16-20-35)34-17-21-36(22-18-34)44-30-54-50(66-44)42-14-8-26-58(42)52(62)46(38-11-5-2-6-12-38)56-48(60)40-24-28-64-32-40/h1-6,9-12,15-24,27-32,41-42,45-46H,7-8,13-14,25-26H2,(H,55,59)(H,56,60)/t41-,42-,45+,46+/m0/s1
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| InChIKey |
ASFLKWULLZKMDY-TWOGUARRSA-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