General Information of the Compound
| Compound ID |
CP0020422
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
Show/Hide
|
||||||||||||||||||
| Synonyms |
HY-80013
THZ1
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H28ClN7O2
|
||||||||||||||||||
| Molecular Weight |
566.065
|
||||||||||||||||||
| Canonical SMILES |
CN(C)C\C=C\C(=O)Nc1ccc(cc1)C(=O)Nc1cccc(Nc2ncc(Cl)c(n2)-c2c[nH]c3ccccc23)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H28ClN7O2/c1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-15,17-19,33H,16H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b11-6+
Show/Hide
|
||||||||||||||||||
| InChIKey |
OBJNFLYHUXWUPF-IZZDOVSWSA-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 | |||||||||||||||||||
Clinical Information about the Compound