General Information of the Compound
| Compound ID |
CP0451881
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| Compound Name |
(S)-3-{[5-(4-Cyano-phenyl)-thiophene-2-carbonyl]-methyl-amino}-pyrrolidine-1-carboxylic acid methyl-((R)-1-methyl-pyrrolidin-3-yl)-amide
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| Structure |
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| Formula |
C24H29N5O2S
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| Molecular Weight |
451.596
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| Canonical SMILES |
CN([C@@H]1CCN(C)C1)C(=O)N1CC[C@@H](C1)N(C)C(=O)c1ccc(s1)-c1ccc(cc1)C#N
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| InChI |
InChI=1S/C24H29N5O2S/c1-26-12-10-19(15-26)28(3)24(31)29-13-11-20(16-29)27(2)23(30)22-9-8-21(32-22)18-6-4-17(14-25)5-7-18/h4-9,19-20H,10-13,15-16H2,1-3H3/t19-,20+/m1/s1
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| InChIKey |
CILHEDDGPZVBOR-UXHICEINSA-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