General Information of the Compound
| Compound ID |
CP0911500
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| Compound Name |
Methyl {(S)-1-[(S)-2-(5-{6-[(2-{(S)-1-[(R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl}-1H-imidazol-5-yl)buta-1,3-diynyl]-4'-(4-methylpiperazin-1-yl)biphenyl-3-yl}-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-2-methylpropyl}carbamate dihydrochloride
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| Formula |
C52H60Cl2N10O6
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| Molecular Weight |
992.022
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| Canonical SMILES |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3ccc(N4CCN(C)CC4)cc3)c2)[nH]1)C(C)C.Cl.Cl
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| InChI |
InChI=1S/C52H58N10O6.2ClH/c1-34(2)45(57-51(65)67-4)49(63)61-25-12-18-44(61)48-54-33-42(56-48)38-20-19-35(41(31-38)36-21-23-40(24-22-36)60-29-27-59(3)28-30-60)13-9-10-16-39-32-53-47(55-39)43-17-11-26-62(43)50(64)46(58-52(66)68-5)37-14-7-6-8-15-37;;/h6-8,14-15,19-24,31-34,43-46H,11-12,17-18,25-30H2,1-5H3,(H,53,55)(H,54,56)(H,57,65)(H,58,66);2*1H/t43-,44-,45-,46+;;/m0../s1
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| InChIKey |
YGKQELHBAUZPPA-HMIXDJPHSA-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