General Information of the Compound
| Compound ID |
CP0965430
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| Compound Name |
4-{3-[4-({2-[3-({[1-(3-Carboxypropanoyl)pyrrolidin-3-yl](methyl)amino}methyl)benzamido]-1H-indole-3-carbonyl}amino)phenyl]propyl}benzoic acid hydrochloride
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| Structure |
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| Formula |
C42H44ClN5O7
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| Molecular Weight |
766.295
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| Canonical SMILES |
CN(Cc1cccc(C(=O)Nc2[nH]c3ccccc3c2C(=O)Nc2ccc(CCCc3ccc(C(=O)O)cc3)cc2)c1)C1CCN(C(=O)CCC(=O)O)C1.Cl
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| InChI |
InChI=1S/C42H43N5O7.ClH/c1-46(33-22-23-47(26-33)36(48)20-21-37(49)50)25-29-8-5-9-31(24-29)40(51)45-39-38(34-10-2-3-11-35(34)44-39)41(52)43-32-18-14-28(15-19-32)7-4-6-27-12-16-30(17-13-27)42(53)54;/h2-3,5,8-19,24,33,44H,4,6-7,20-23,25-26H2,1H3,(H,43,52)(H,45,51)(H,49,50)(H,53,54);1H
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| InChIKey |
YFSSYJVRXLYVMY-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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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