General Information of the Compound
| Compound ID |
CP0965566
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-(4'-((4-((4-((2R,3S,4R,5S)-3-(3-Chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-neopentylpyrrolidine-2-carboxamido)-3-methoxybenzamido)methyl)benzyl)-carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C64H60Cl2F5N9O6
|
||||||||||||||||||
| Molecular Weight |
1217.137
|
||||||||||||||||||
| Canonical SMILES |
COc1cc(C(=O)NCc2ccc(CNC(=O)c3ccc(-c4ccc(N5CCN(C)CC5)c(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c4)cc3)cc2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C64H60Cl2F5N9O6/c1-62(2,3)31-53-63(35-72,45-20-19-42(65)29-48(45)67)55(43-7-6-8-47(66)56(43)68)57(78-53)61(85)76-49-21-17-41(28-52(49)86-5)59(83)75-33-37-11-9-36(10-12-37)32-74-58(82)39-15-13-38(14-16-39)40-18-22-51(80-25-23-79(4)24-26-80)50(27-40)77-60(84)44-34-73-54(81)30-46(44)64(69,70)71/h6-22,27-30,34,53,55,57,78H,23-26,31-33H2,1-5H3,(H,73,81)(H,74,82)(H,75,83)(H,76,85)(H,77,84)/t53-,55-,57+,63-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
AGGHHLIITFMNSV-CYFXLULWSA-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 | |||||||||||||||||||
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