General Information of the Compound
| Compound ID |
CP0905747
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| Compound Name |
trans-4-[4-({(3R)-1-Butyl-3-[(s)-hydroxy(4-hydroxycyclohexyl)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 |
C33H44ClN3O7
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| Molecular Weight |
630.182
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| Canonical SMILES |
CCCCN1C(=O)[C@@H]([C@@H](O)C2CCC(O)CC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
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| InChI |
InChI=1S/C33H43N3O7.ClH/c1-2-3-18-36-30(39)28(29(38)23-6-10-25(37)11-7-23)34-32(42)33(36)16-19-35(20-17-33)21-22-4-12-26(13-5-22)43-27-14-8-24(9-15-27)31(40)41;/h4-5,8-9,12-15,23,25,28-29,37-38H,2-3,6-7,10-11,16-21H2,1H3,(H,34,42)(H,40,41);1H/t23?,25?,28-,29+;/m1./s1
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| InChIKey |
GDQFHPFFPSAGJP-IBOSYIPXSA-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