General Information of the Compound
| Compound ID |
CP0872468
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| Compound Name |
(S)-2-(4-(5-((((R)-2-((R)-1-(N-((4-(4H-1,2,4-triazol-4-yl)benzoyl)oxy)formamido)propyl)heptanamido)methyl)carbamoyl)furan-2-yl)-2-ethoxybenzamido)succinic acid
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| Structure |
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| Formula |
C39H45N7O12
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| Molecular Weight |
803.826
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| Canonical SMILES |
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(-n2cnnc2)cc1
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| InChI |
InChI=1S/C39H45N7O12/c1-4-7-8-9-27(30(5-2)46(23-47)58-39(55)24-10-13-26(14-11-24)45-21-42-43-22-45)35(50)40-20-41-37(52)32-17-16-31(57-32)25-12-15-28(33(18-25)56-6-3)36(51)44-29(38(53)54)19-34(48)49/h10-18,21-23,27,29-30H,4-9,19-20H2,1-3H3,(H,40,50)(H,41,52)(H,44,51)(H,48,49)(H,53,54)/t27-,29+,30-/m1/s1
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| InChIKey |
OELCTJIZGKFGLQ-CCNCKIRNSA-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
Protein ID: PT04609, Tolloid-like protein 1
Protein ID: PT06770, Tolloid-like protein 2