General Information of the Compound
| Compound ID |
CP0970286
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-(4'-((1-(4-((2R,3S,4R,5S)-3-(3-Chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-neopentylpyrrolidine-2-carboxamido)-3-methoxyphenyl)-1-oxo-5,8,11,14,17,20,23-heptaoxa-2-azapentacosan-25-yl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)-nicotinamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C72H84Cl2F5N9O13
|
||||||||||||||||||
| Molecular Weight |
1449.41
|
||||||||||||||||||
| Canonical SMILES |
COc1cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)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/C72H84Cl2F5N9O13/c1-70(2,3)43-61-71(45-80,53-16-15-50(73)41-56(53)75)63(51-7-6-8-55(74)64(51)76)65(86-61)69(93)84-57-17-13-49(40-60(57)94-5)67(91)82-20-26-96-28-30-98-32-34-100-36-38-101-37-35-99-33-31-97-29-27-95-25-19-81-66(90)47-11-9-46(10-12-47)48-14-18-59(88-23-21-87(4)22-24-88)58(39-48)85-68(92)52-44-83-62(89)42-54(52)72(77,78)79/h6-18,39-42,44,61,63,65,86H,19-38,43H2,1-5H3,(H,81,90)(H,82,91)(H,83,89)(H,84,93)(H,85,92)/t61-,63-,65+,71-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RGUFFFFIJCCRTF-FDVGVURUSA-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