General Information of the Compound
| Compound ID |
CP0450978
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-8-(ethylamino)-1- methyl-4-(3-(3- (methylamino)-1- (thiophen-2- yl)propoxy)phenyl)- 1,2,3,4-tetrahydro-5H- pyrido[4,3- e][1,4]diazepin-5-one
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H31N5O2S
|
||||||||||||||||||
| Molecular Weight |
465.623
|
||||||||||||||||||
| Canonical SMILES |
CCNc1cc2N(C)CCN(c3cccc(O[C@@H](CCNC)c4cccs4)c3)C(=O)c2cn1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H31N5O2S/c1-4-27-24-16-21-20(17-28-24)25(31)30(13-12-29(21)3)18-7-5-8-19(15-18)32-22(10-11-26-2)23-9-6-14-33-23/h5-9,14-17,22,26H,4,10-13H2,1-3H3,(H,27,28)/t22-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JOLCTAVEKPKHAQ-QFIPXVFZSA-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