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
logP
4.4011
Rotatable Bonds
9
Heavy Atom Count
33
Polar Areas
69.73
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
33

"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
CID: 132089245
ChEMBL ID
CHEMBL4744681
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
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 210 nM
   TI
   LI
   LO
   TS