General Information of the Compound
| Compound ID |
CP0402273
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| Compound Name |
N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide
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| Structure |
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| Formula |
C46H56N6O4S2
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| Molecular Weight |
821.126
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| Canonical SMILES |
CC(C)(C)[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(s1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc(s1)[C@@H]1CCCN1C(=O)[C@H](NC(=O)C1CC1)C(C)(C)C
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| InChI |
InChI=1S/C46H56N6O4S2/c1-45(2,3)37(49-39(53)31-19-20-31)43(55)51-23-7-9-33(51)41-47-25-35(57-41)29-15-11-27(12-16-29)28-13-17-30(18-14-28)36-26-48-42(58-36)34-10-8-24-52(34)44(56)38(46(4,5)6)50-40(54)32-21-22-32/h11-18,25-26,31-34,37-38H,7-10,19-24H2,1-6H3,(H,49,53)(H,50,54)/t33-,34-,37-,38-/m0/s1
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| InChIKey |
PSOGWALFNKFVHA-JOJDORDVSA-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