General Information of the Compound
| Compound ID |
CP0450829
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-[(1S)-1-[2,3-dichloro-4-(2-cyclopropylethynyl)phenyl]ethyl]-1-methyl-1-[1-[5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-yl]urea
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C33H35Cl2N5O
|
||||||||||||||||||
| Molecular Weight |
588.583
|
||||||||||||||||||
| Canonical SMILES |
C[C@H](NC(=O)N(C)C1CCN(C1)C1CCc2cc(ccc12)-c1cc(C)ncn1)c1ccc(C#CC2CC2)c(Cl)c1Cl
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C33H35Cl2N5O/c1-20-16-29(37-19-36-20)25-9-12-28-24(17-25)10-13-30(28)40-15-14-26(18-40)39(3)33(41)38-21(2)27-11-8-23(31(34)32(27)35)7-6-22-4-5-22/h8-9,11-12,16-17,19,21-22,26,30H,4-5,10,13-15,18H2,1-3H3,(H,38,41)/t21-,26?,30?/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HDFOJFLUOVKQDH-CVPOSYFSSA-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