General Information of the Compound
| Compound ID |
CP0522152
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| Compound Name |
(S)-4-(1-(1-(4-cyanobenzyl)indoline-7-carboxamido)ethyl)benzoic acid
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| Structure |
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| Formula |
C26H23N3O3
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| Molecular Weight |
425.488
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| Canonical SMILES |
C[C@H](NC(=O)c1cccc2CCN(Cc3ccc(cc3)C#N)c12)c1ccc(cc1)C(O)=O
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| InChI |
InChI=1S/C26H23N3O3/c1-17(20-9-11-22(12-10-20)26(31)32)28-25(30)23-4-2-3-21-13-14-29(24(21)23)16-19-7-5-18(15-27)6-8-19/h2-12,17H,13-14,16H2,1H3,(H,28,30)(H,31,32)/t17-/m0/s1
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| InChIKey |
WZKIYFGTKZELEI-KRWDZBQOSA-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