General Information of the Compound
| Compound ID |
CP0550939
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-benzamido-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]benzamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C56H48N6O4S2
|
||||||||||||||||||
| Molecular Weight |
933.172
|
||||||||||||||||||
| Canonical SMILES |
O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(s1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc(s1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C56H48N6O4S2/c63-51(43-19-9-3-10-20-43)59-49(41-15-5-1-6-16-41)55(65)61-33-13-23-45(61)53-57-35-47(67-53)39-29-25-37(26-30-39)38-27-31-40(32-28-38)48-36-58-54(68-48)46-24-14-34-62(46)56(66)50(42-17-7-2-8-18-42)60-52(64)44-21-11-4-12-22-44/h1-12,15-22,25-32,35-36,45-46,49-50H,13-14,23-24,33-34H2,(H,59,63)(H,60,64)/t45-,46-,49-,50+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
UHSXCNMRSYXNKU-MTFLDOHZSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound