General Information of the Compound
| Compound ID |
CP0327287
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| Compound Name |
US9018214, 180
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| Structure |
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| Formula |
C28H37N5O2
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| Molecular Weight |
475.637
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| Canonical SMILES |
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[C@@H](CN2CCCC2=O)CN1
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| InChI |
InChI=1S/C28H37N5O2/c1-20-16-32(23(15-29-20)17-31-11-7-10-25(31)34)18-26(35)33-19-28(2,3)27-24(33)13-22(14-30-27)12-21-8-5-4-6-9-21/h4-6,8-9,13-14,20,23,29H,7,10-12,15-19H2,1-3H3/t20-,23-/m1/s1
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| InChIKey |
ALAFRPAHGDJVFE-NFBKMPQASA-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
Protein ID: PT01191, Baculoviral IAP repeat-containing protein 2
Protein ID: PT01001, E3 ubiquitin-protein ligase XIAP
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000111 | MDA-MB-231 | Homo sapiens (Human) | 1 |
| 1 |
EC50 = 100 nM
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TI
LI
LO
TS
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