General Information of the Compound
| Compound ID |
CP0579870
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| Compound Name |
4-[3-[4-[[2-[[3-[[2-[3-carboxypropanoyl(methyl)amino]ethyl-heptan-4-ylamino]methyl]benzoyl]amino]-1H-indole-3-carbonyl]amino]phenyl]propyl]benzoic acid;hydrochloride
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| Structure |
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| Formula |
C47H56ClN5O7
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| Molecular Weight |
838.446
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| Canonical SMILES |
Cl.CCCC(CCC)N(CCN(C)C(=O)CCC(O)=O)Cc1cccc(c1)C(=O)Nc1[nH]c2ccccc2c1C(=O)Nc1ccc(CCCc2ccc(cc2)C(O)=O)cc1
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| InChI |
InChI=1S/C47H55N5O7.ClH/c1-4-10-38(11-5-2)52(29-28-51(3)41(53)26-27-42(54)55)31-34-14-9-15-36(30-34)45(56)50-44-43(39-16-6-7-17-40(39)49-44)46(57)48-37-24-20-33(21-25-37)13-8-12-32-18-22-35(23-19-32)47(58)59;/h6-7,9,14-25,30,38,49H,4-5,8,10-13,26-29,31H2,1-3H3,(H,48,57)(H,50,56)(H,54,55)(H,58,59);1H
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| InChIKey |
MBZTYLCRVLUHEX-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