General Information of the Compound
Compound ID |
CP0722767
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Compound Name |
Cyclohexa-1,4-diene-1,2-dicarboxylic acid 1-{[2-(1H-indol-3-yl)-ethyl]-methyl-amide} 2-[[2-(1H-indol-3-yl)-ethyl]-(3-thiomorpholin-4-yl-propyl)-amide]
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Structure |
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Formula |
C36H41N5O2S
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Molecular Weight |
607.824
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Canonical SMILES |
CN(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1C(=O)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12
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InChI |
InChI=1S/C36H41N5O2S/c1-39(19-15-27-25-37-33-13-6-4-9-29(27)33)35(42)31-11-2-3-12-32(31)36(43)41(18-8-17-40-21-23-44-24-22-40)20-16-28-26-38-34-14-7-5-10-30(28)34/h2-7,9-14,25-26,37-38H,8,15-24H2,1H3
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InChIKey |
PLLWRXKRZRSORW-UHFFFAOYSA-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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ChEMBL ID |