General Information of the Compound
| Compound ID |
CP0174419
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| Compound Name |
(2R)-2-[2-[[3-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid
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| Structure |
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| Formula |
C48H55N5O9S2
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| Molecular Weight |
910.128
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| Canonical SMILES |
CC(C)[C@@H](N(CCNC(=O)c1cccc(c1)C(=O)NCCN([C@H](C(C)C)C(=O)N(C)C)S(=O)(=O)c1ccc(cc1)-c1ccccc1)S(=O)(=O)c1ccc(cc1)-c1ccccc1)C(O)=O
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| InChI |
InChI=1S/C48H55N5O9S2/c1-33(2)43(47(56)51(5)6)52(63(59,60)41-24-20-37(21-25-41)35-14-9-7-10-15-35)30-28-49-45(54)39-18-13-19-40(32-39)46(55)50-29-31-53(44(34(3)4)48(57)58)64(61,62)42-26-22-38(23-27-42)36-16-11-8-12-17-36/h7-27,32-34,43-44H,28-31H2,1-6H3,(H,49,54)(H,50,55)(H,57,58)/t43-,44-/m1/s1
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| InChIKey |
QGMPTSWHSCMOJI-NDOUMJCMSA-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: PT00842, 72 kDa type IV collagenase
Protein ID: PT00849, Matrix metalloproteinase-9