General Information of the Compound
| Compound ID |
CP0905748
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| Compound Name |
4-[4-({(3R)-1-Butyl-3-[(R)-cyclopropyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undec-9-yl}methyl)phenoxy]benzoic acid hydrochloride
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| Structure |
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| Formula |
C30H38ClN3O6
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| Molecular Weight |
572.102
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| Canonical SMILES |
CCCCN1C(=O)[C@@H]([C@H](O)C2CC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
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| InChI |
InChI=1S/C30H37N3O6.ClH/c1-2-3-16-33-27(35)25(26(34)21-6-7-21)31-29(38)30(33)14-17-32(18-15-30)19-20-4-10-23(11-5-20)39-24-12-8-22(9-13-24)28(36)37;/h4-5,8-13,21,25-26,34H,2-3,6-7,14-19H2,1H3,(H,31,38)(H,36,37);1H/t25-,26-;/m1./s1
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| InChIKey |
MWNFTMAINRNCBQ-JUJAXGASSA-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